Cas no 93982-87-7 (1-Propanaminium,2-hydroxy-N,N-dimethyl-N-[3-[(1-oxoisooctadecyl)amino]propyl]-3-sulfo-, innersalt (9CI))
93982-87-7 structure
Product Name:1-Propanaminium,2-hydroxy-N,N-dimethyl-N-[3-[(1-oxoisooctadecyl)amino]propyl]-3-sulfo-, innersalt (9CI)
CAS No:93982-87-7
MF:C26H56N2O6S
MW:524.797647476196
CID:810069
PubChem ID:44149784
Update Time:2025-04-19
1-Propanaminium,2-hydroxy-N,N-dimethyl-N-[3-[(1-oxoisooctadecyl)amino]propyl]-3-sulfo-, innersalt (9CI) Chemical and Physical Properties
Names and Identifiers
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- 1-Propanaminium,2-hydroxy-N,N-dimethyl-N-[3-[(1-oxoisooctadecyl)amino]propyl]-3-sulfo-, innersalt (9CI)
- (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(16-methylheptadecanoylamino)propyl]azanium,hydroxide
- (2-hydroxy-3-sulphopropyl)dimethyl[3-[(1-oxoisooctadecyl)amino]propyl]ammonium hydroxide
- EINECS 301-275-2
- (2-Hydroxy-3-sulphopropyl)dimethyl(3-((1-oxoisooctadecyl)amino)propyl)ammonium hydroxide
- (2-Hydroxy-3-sulfopropyl)dimethyl[3-[(1-oxoisooctadecyl)amino]propyl]ammonium hydroxide
- 93982-87-7
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- Inchi: 1S/C26H54N2O5S.H2O/c1-24(2)18-15-13-11-9-7-5-6-8-10-12-14-16-19-26(30)27-20-17-21-28(3,4)22-25(29)23-34(31,32)33;/h24-25,29H,5-23H2,1-4H3,(H-,27,30,31,32,33);1H2
- InChI Key: FENRKGPJQIZBIV-UHFFFAOYSA-N
- SMILES: S(CC(C[N+](C)(C)CCCNC(CCCCCCCCCCCCCCC(C)C)=O)O)(=O)(=O)O.[OH-]
Computed Properties
- Exact Mass: 524.386
- Monoisotopic Mass: 524.386
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 35
- Rotatable Bond Count: 23
- Complexity: 603
- Covalently-Bonded Unit Count: 2
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 113A^2
1-Propanaminium,2-hydroxy-N,N-dimethyl-N-[3-[(1-oxoisooctadecyl)amino]propyl]-3-sulfo-, innersalt (9CI) Related Literature
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Yiding Jiao,Liqun Kang,Jasper Berry-Gair,Kit McColl,Jianwei Li,Haobo Dong,Hao Jiang,Ryan Wang,Furio Corà,Dan J. L. Brett,Ivan P. Parkin J. Mater. Chem. A, 2020,8, 22075-22082
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Christopher J. Harrison,Kyle J. Berean,Enrico Della Gaspera,Jian Zhen Ou,Richard B. Kaner,Kourosh Kalantar-zadeh,Torben Daeneke Nanoscale, 2016,8, 16276-16283
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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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Gaurav J. Shah,Eric P.-Y. Chiou,Ming C. Wu,Chang-Jin “CJ” Kim Lab Chip, 2009,9, 1732-1739
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Jacob S. Jordan,Evan R. Williams Analyst, 2021,146, 2617-2625
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