Cas no 88718-33-6 (1,5,8,12-benzotetraazacyclotetradecine, 1,2,3,4,5,6,7,8,9,10,11,12-dodecahydro-)
88718-33-6 structure
Product Name:1,5,8,12-benzotetraazacyclotetradecine, 1,2,3,4,5,6,7,8,9,10,11,12-dodecahydro-
CAS No:88718-33-6
MF:C14H24N4
MW:248.367162704468
CID:861341
PubChem ID:145185
Update Time:2025-04-19
1,5,8,12-benzotetraazacyclotetradecine, 1,2,3,4,5,6,7,8,9,10,11,12-dodecahydro- Chemical and Physical Properties
Names and Identifiers
-
- 1,5,8,12-benzotetraazacyclotetradecine, 1,2,3,4,5,6,7,8,9,10,11,12-dodecahydro-
- 2,6,9,13-tetrazabicyclo[12.4.0]octadeca-1(18),14,16-triene
- DTXSID00237273
- 1,2,3,4,5,6,7,8,9,10,11,12-dodecahydro-1,5,8,12-benzotetraazacyclotetradecine
- Benzocyclam
- 88718-33-6
-
- Inchi： 1S/C14H24N4/c1-2-6-14-13(5-1)17-9-3-7-15-11-12-16-8-4-10-18-14/h1-2,5-6,15-18H,3-4,7-12H2
- InChI Key： VOGOAVNFGZVUQT-UHFFFAOYSA-N
- SMILES： N1CCNCCCNC2C=CC=CC=2NCCC1
Computed Properties
- Exact Mass: 248.20009678g/mol
- Monoisotopic Mass: 248.20009678g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 18
- Rotatable Bond Count: 0
- Complexity: 188
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.5
- Topological Polar Surface Area: 48.1?2
1,5,8,12-benzotetraazacyclotetradecine, 1,2,3,4,5,6,7,8,9,10,11,12-dodecahydro- Related Literature
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Chung-Sung Yang,Mong-Shian Shih,Fang-Yi Chang New J. Chem., 2006,30, 729-735
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Guiying Zhang,Maosheng Cheng,Yanni Li,Keliang Liu,Lifeng Cai Chem. Commun., 2013,49, 11086-11088
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Jason Wan Lab Chip, 2020,20, 4528-4538
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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