N'-(9-methoxy-2,5-dimethylpyrido[4,3-b]carbazol-2-ium-6-yl)-N-(9-methoxy-5-methyl-6H-pyrido[4,3-b]carbazol-1-yl)hexane-1,6-diamine

C41H43N6O2+ — CID 91135757

About N'-(9-methoxy-2,5-dimethylpyrido[4,3-b]carbazol-2-ium-6-yl)-N-(9-methoxy-5-methyl-6H-pyrido[4,3-b]carbazol-1-yl)hexane-1,6-diamine

N'-(9-methoxy-2,5-dimethylpyrido[4,3-b]carbazol-2-ium-6-yl)-N-(9-methoxy-5-methyl-6H-pyrido[4,3-b]carbazol-1-yl)hexane-1,6-diamine (PubChem CID 91135757) has the molecular formula C41H43N6O2+ and a molecular weight of 651.84 g/mol. Its IUPAC name is N'-(9-methoxy-2,5-dimethylpyrido[4,3-b]carbazol-2-ium-6-yl)-N-(9-methoxy-5-methyl-6H-pyrido[4,3-b]carbazol-1-yl)hexane-1,6-diamine.

Molecular Properties

• Compound Name: N'-(9-methoxy-2,5-dimethylpyrido[4,3-b]carbazol-2-ium-6-yl)-N-(9-methoxy-5-methyl-6H-pyrido[4,3-b]carbazol-1-yl)hexane-1,6-diamine
• PubChem CID: 91135757
• Molecular Formula: C41H43N6O2+
• Molecular Weight: 651.84 g/mol
• Exact Mass: 651.34
• IUPAC Name: N'-(9-methoxy-2,5-dimethylpyrido[4,3-b]carbazol-2-ium-6-yl)-N-(9-methoxy-5-methyl-6H-pyrido[4,3-b]carbazol-1-yl)hexane-1,6-diamine
• SMILES: COc1ccc2[nH]c3c(C)c4ccnc(NCCCCCCNn5c6ccc(OC)cc6c6cc7c[n+](C)ccc7c(C)c65)c4cc3c2c1
• InChI: InChI=1S/C41H43N6O2/c1-25-31-14-18-43-41(36(31)23-34-32-21-28(48-4)10-12-37(32)45-39(25)34)42-16-8-6-7-9-17-44-47-38-13-11-29(49-5)22-33(38)35-20-27-24-46(3)19-15-30(27)26(2)40(35)47/h10-15,18-24,44-45H,6-9,16-17H2,1-5H3,(H,42,43)/q+1
• InChIKey: DPNZPOZJUVPJGH-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 80.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.84
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(9-methoxy-2,5-dimethylpyrido[4,3-b]carbazol-2-ium-6-yl)-N-(9-methoxy-5-methyl-6H-pyrido[4,3-b]carbazol-1-yl)hexane-1,6-diamine?

The IUPAC name of N'-(9-methoxy-2,5-dimethylpyrido[4,3-b]carbazol-2-ium-6-yl)-N-(9-methoxy-5-methyl-6H-pyrido[4,3-b]carbazol-1-yl)hexane-1,6-diamine (CID 91135757) is N'-(9-methoxy-2,5-dimethylpyrido[4,3-b]carbazol-2-ium-6-yl)-N-(9-methoxy-5-methyl-6H-pyrido[4,3-b]carbazol-1-yl)hexane-1,6-diamine.

What is the SMILES notation for N'-(9-methoxy-2,5-dimethylpyrido[4,3-b]carbazol-2-ium-6-yl)-N-(9-methoxy-5-methyl-6H-pyrido[4,3-b]carbazol-1-yl)hexane-1,6-diamine?

The canonical SMILES for N'-(9-methoxy-2,5-dimethylpyrido[4,3-b]carbazol-2-ium-6-yl)-N-(9-methoxy-5-methyl-6H-pyrido[4,3-b]carbazol-1-yl)hexane-1,6-diamine is COc1ccc2[nH]c3c(C)c4ccnc(NCCCCCCNn5c6ccc(OC)cc6c6cc7c[n+](C)ccc7c(C)c65)c4cc3c2c1.

What is the InChIKey of N'-(9-methoxy-2,5-dimethylpyrido[4,3-b]carbazol-2-ium-6-yl)-N-(9-methoxy-5-methyl-6H-pyrido[4,3-b]carbazol-1-yl)hexane-1,6-diamine?

The InChIKey is DPNZPOZJUVPJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N6O2/c1-25-31-14-18-43-41(36(31)23-34-32-21-28(48-4)10-12-37(32)45-39(25)34)42-16-8-6-7-9-17-44-47-38-13-11-29(49-5)22-33(38)35-20-27-24-46(3)19-15-30(27)26(2)40(35)47/h10-15,18-24,44-45H,6-9,16-17H2,1-5H3,(H,42,43)/q+1.

What are the key properties of N'-(9-methoxy-2,5-dimethylpyrido[4,3-b]carbazol-2-ium-6-yl)-N-(9-methoxy-5-methyl-6H-pyrido[4,3-b]carbazol-1-yl)hexane-1,6-diamine?

N'-(9-methoxy-2,5-dimethylpyrido[4,3-b]carbazol-2-ium-6-yl)-N-(9-methoxy-5-methyl-6H-pyrido[4,3-b]carbazol-1-yl)hexane-1,6-diamine has a molecular weight of 651.84 g/mol, XLogP of 8.80, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(9-methoxy-2,5-dimethylpyrido[4,3-b]carbazol-2-ium-6-yl)-N-(9-methoxy-5-methyl-6H-pyrido[4,3-b]carbazol-1-yl)hexane-1,6-diamine is sourced from PubChem (CID 91135757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).