Cas no 72126-35-3 ()
structure
Product Name:
CAS No:72126-35-3
MF:C35H42ClN5O5
MW:648.191487789154
CID:6647256
PubChem ID:165367695
Update Time:2024-03-02
Chemical and Physical Properties
Names and Identifiers
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- Inchi： 1S/C35H41N5O5.ClH/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);1H/t23-,25-,27-,28+,29+,34-,35+;/m1./s1
- InChI Key： QBGBYKDNZLCVNY-SPZWACKZSA-N
- SMILES： Cl.O1[C@](C(C)C)(C(N2[C@@H](CC3C=CC=CC=3)C(N3CCC[C@H]3[C@]12O)=O)=O)NC([C@H]1CN(C)[C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2C1)=O
Computed Properties
- Exact Mass: 647.2874472g/mol
- Monoisotopic Mass: 647.2874472g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 46
- Rotatable Bond Count: 5
- Complexity: 1210
- Covalently-Bonded Unit Count: 2
- Defined Atom Stereocenter Count: 7
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 118?2
Related Literature
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Maomao Hou,Fenglin Zhong,Qiu Jin,Enjiang Liu,Jie Feng,Tengyun Wang,Yue Gao RSC Adv., 2017,7, 34392-34400
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Jason Wan Lab Chip, 2020,20, 4528-4538
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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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Fereshteh Bayat Environ. Sci.: Nano, 2021,8, 367-389
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Joo Chuan Yeo,Kenry Lab Chip, 2016,16, 4082-4090
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