7-chloro-15-[4-[4-[2-(2,3,4,9-tetrahydro-1H-carbazol-2-yl)ethyl]-2H-triazol-1-ium-1-yl]butyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine

C36H40ClN6+ — CID 158181527

About 7-chloro-15-[4-[4-[2-(2,3,4,9-tetrahydro-1H-carbazol-2-yl)ethyl]-2H-triazol-1-ium-1-yl]butyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine

7-chloro-15-[4-[4-[2-(2,3,4,9-tetrahydro-1H-carbazol-2-yl)ethyl]-2H-triazol-1-ium-1-yl]butyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine (PubChem CID 158181527) has the molecular formula C36H40ClN6+ and a molecular weight of 592.21 g/mol. Its IUPAC name is 7-chloro-15-[4-[4-[2-(2,3,4,9-tetrahydro-1H-carbazol-2-yl)ethyl]-2H-triazol-1-ium-1-yl]butyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine.

Molecular Properties

• Compound Name: 7-chloro-15-[4-[4-[2-(2,3,4,9-tetrahydro-1H-carbazol-2-yl)ethyl]-2H-triazol-1-ium-1-yl]butyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
• PubChem CID: 158181527
• Molecular Formula: C36H40ClN6+
• Molecular Weight: 592.21 g/mol
• Exact Mass: 591.30
• IUPAC Name: 7-chloro-15-[4-[4-[2-(2,3,4,9-tetrahydro-1H-carbazol-2-yl)ethyl]-2H-triazol-1-ium-1-yl]butyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
• SMILES: Nc1c2c(nc3cc(Cl)ccc13)CC1C=C(CCCC[n+]3cc(CCC4CCc5c([nH]c6ccccc56)C4)n[nH]3)CC2C1
• InChI: InChI=1S/C36H39ClN6/c37-26-10-13-30-33(20-26)40-34-19-24-15-23(16-25(17-24)35(34)36(30)38)5-3-4-14-43-21-27(41-42-43)11-8-22-9-12-29-28-6-1-2-7-31(28)39-32(29)18-22/h1-2,6-7,10,13,15,20-22,24-25,39H,3-5,8-9,11-12,14,16-19H2,(H2,38,40)/p+1
• InChIKey: GWTUFXSXZVWUQC-UHFFFAOYSA-O
• XLogP: 7.55
• TPSA: 87.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.21
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-15-[4-[4-[2-(2,3,4,9-tetrahydro-1H-carbazol-2-yl)ethyl]-2H-triazol-1-ium-1-yl]butyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine?

The IUPAC name of 7-chloro-15-[4-[4-[2-(2,3,4,9-tetrahydro-1H-carbazol-2-yl)ethyl]-2H-triazol-1-ium-1-yl]butyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine (CID 158181527) is 7-chloro-15-[4-[4-[2-(2,3,4,9-tetrahydro-1H-carbazol-2-yl)ethyl]-2H-triazol-1-ium-1-yl]butyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine.

What is the SMILES notation for 7-chloro-15-[4-[4-[2-(2,3,4,9-tetrahydro-1H-carbazol-2-yl)ethyl]-2H-triazol-1-ium-1-yl]butyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine?

The canonical SMILES for 7-chloro-15-[4-[4-[2-(2,3,4,9-tetrahydro-1H-carbazol-2-yl)ethyl]-2H-triazol-1-ium-1-yl]butyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine is Nc1c2c(nc3cc(Cl)ccc13)CC1C=C(CCCC[n+]3cc(CCC4CCc5c([nH]c6ccccc56)C4)n[nH]3)CC2C1.

What is the InChIKey of 7-chloro-15-[4-[4-[2-(2,3,4,9-tetrahydro-1H-carbazol-2-yl)ethyl]-2H-triazol-1-ium-1-yl]butyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine?

The InChIKey is GWTUFXSXZVWUQC-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H39ClN6/c37-26-10-13-30-33(20-26)40-34-19-24-15-23(16-25(17-24)35(34)36(30)38)5-3-4-14-43-21-27(41-42-43)11-8-22-9-12-29-28-6-1-2-7-31(28)39-32(29)18-22/h1-2,6-7,10,13,15,20-22,24-25,39H,3-5,8-9,11-12,14,16-19H2,(H2,38,40)/p+1.

What are the key properties of 7-chloro-15-[4-[4-[2-(2,3,4,9-tetrahydro-1H-carbazol-2-yl)ethyl]-2H-triazol-1-ium-1-yl]butyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine?

7-chloro-15-[4-[4-[2-(2,3,4,9-tetrahydro-1H-carbazol-2-yl)ethyl]-2H-triazol-1-ium-1-yl]butyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine has a molecular weight of 592.21 g/mol, XLogP of 7.55, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-15-[4-[4-[2-(2,3,4,9-tetrahydro-1H-carbazol-2-yl)ethyl]-2H-triazol-1-ium-1-yl]butyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine is sourced from PubChem (CID 158181527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).