6-chloro-4-[5-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethylidene]-6,7-dihydrocyclopenta[c]pyridin-2-ium-2-yl]-2-methyl-9-[(2-methyl-7,8-dihydro-6H-quinolin-5-ylidene)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole

C45H45Cl2N6+ — CID 123994868

About 6-chloro-4-[5-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethylidene]-6,7-dihydrocyclopenta[c]pyridin-2-ium-2-yl]-2-methyl-9-[(2-methyl-7,8-dihydro-6H-quinolin-5-ylidene)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole

6-chloro-4-[5-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethylidene]-6,7-dihydrocyclopenta[c]pyridin-2-ium-2-yl]-2-methyl-9-[(2-methyl-7,8-dihydro-6H-quinolin-5-ylidene)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole (PubChem CID 123994868) has the molecular formula C45H45Cl2N6+ and a molecular weight of 740.80 g/mol. Its IUPAC name is 6-chloro-4-[5-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethylidene]-6,7-dihydrocyclopenta[c]pyridin-2-ium-2-yl]-2-methyl-9-[(2-methyl-7,8-dihydro-6H-quinolin-5-ylidene)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 6-chloro-4-[5-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethylidene]-6,7-dihydrocyclopenta[c]pyridin-2-ium-2-yl]-2-methyl-9-[(2-methyl-7,8-dihydro-6H-quinolin-5-ylidene)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole
• PubChem CID: 123994868
• Molecular Formula: C45H45Cl2N6+
• Molecular Weight: 740.80 g/mol
• Exact Mass: 739.31
• IUPAC Name: 6-chloro-4-[5-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethylidene]-6,7-dihydrocyclopenta[c]pyridin-2-ium-2-yl]-2-methyl-9-[(2-methyl-7,8-dihydro-6H-quinolin-5-ylidene)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole
• SMILES: CC(=C1CCc2c[n+](C3CN(C)Cc4c3c3cc(Cl)ccc3n4C=C3CCCc4nc(C)ccc43)ccc21)n1c2c(c3cc(Cl)ccc31)CN(C)CC2
• InChI: InChI=1S/C45H45Cl2N6/c1-27-8-12-35-29(6-5-7-39(35)48-27)23-52-40-14-10-32(47)21-37(40)45-43(25-50(4)26-44(45)52)51-19-16-34-30(22-51)9-13-33(34)28(2)53-41-15-11-31(46)20-36(41)38-24-49(3)18-17-42(38)53/h8,10-12,14-16,19-23,43H,5-7,9,13,17-18,24-26H2,1-4H3/q+1
• InChIKey: AAPOHVVPTKJGEE-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 33.11 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.80
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[5-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethylidene]-6,7-dihydrocyclopenta[c]pyridin-2-ium-2-yl]-2-methyl-9-[(2-methyl-7,8-dihydro-6H-quinolin-5-ylidene)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole?

The IUPAC name of 6-chloro-4-[5-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethylidene]-6,7-dihydrocyclopenta[c]pyridin-2-ium-2-yl]-2-methyl-9-[(2-methyl-7,8-dihydro-6H-quinolin-5-ylidene)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole (CID 123994868) is 6-chloro-4-[5-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethylidene]-6,7-dihydrocyclopenta[c]pyridin-2-ium-2-yl]-2-methyl-9-[(2-methyl-7,8-dihydro-6H-quinolin-5-ylidene)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole.

What is the SMILES notation for 6-chloro-4-[5-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethylidene]-6,7-dihydrocyclopenta[c]pyridin-2-ium-2-yl]-2-methyl-9-[(2-methyl-7,8-dihydro-6H-quinolin-5-ylidene)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole?

The canonical SMILES for 6-chloro-4-[5-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethylidene]-6,7-dihydrocyclopenta[c]pyridin-2-ium-2-yl]-2-methyl-9-[(2-methyl-7,8-dihydro-6H-quinolin-5-ylidene)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole is CC(=C1CCc2c[n+](C3CN(C)Cc4c3c3cc(Cl)ccc3n4C=C3CCCc4nc(C)ccc43)ccc21)n1c2c(c3cc(Cl)ccc31)CN(C)CC2.

What is the InChIKey of 6-chloro-4-[5-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethylidene]-6,7-dihydrocyclopenta[c]pyridin-2-ium-2-yl]-2-methyl-9-[(2-methyl-7,8-dihydro-6H-quinolin-5-ylidene)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole?

The InChIKey is AAPOHVVPTKJGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45Cl2N6/c1-27-8-12-35-29(6-5-7-39(35)48-27)23-52-40-14-10-32(47)21-37(40)45-43(25-50(4)26-44(45)52)51-19-16-34-30(22-51)9-13-33(34)28(2)53-41-15-11-31(46)20-36(41)38-24-49(3)18-17-42(38)53/h8,10-12,14-16,19-23,43H,5-7,9,13,17-18,24-26H2,1-4H3/q+1.

What are the key properties of 6-chloro-4-[5-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethylidene]-6,7-dihydrocyclopenta[c]pyridin-2-ium-2-yl]-2-methyl-9-[(2-methyl-7,8-dihydro-6H-quinolin-5-ylidene)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole?

6-chloro-4-[5-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethylidene]-6,7-dihydrocyclopenta[c]pyridin-2-ium-2-yl]-2-methyl-9-[(2-methyl-7,8-dihydro-6H-quinolin-5-ylidene)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole has a molecular weight of 740.80 g/mol, XLogP of 9.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[5-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethylidene]-6,7-dihydrocyclopenta[c]pyridin-2-ium-2-yl]-2-methyl-9-[(2-methyl-7,8-dihydro-6H-quinolin-5-ylidene)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 123994868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).