9-benzyl-2-[6-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)hexyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide

C46H48Br2N4O2 — CID 127046887

IUPAC9-benzyl-2-[6-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)hexyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide
SMILESCOc1ccc2c3cc[n+](CCCCCC[n+]4ccc5c6ccc(OC)cc6n(Cc6ccccc6)c5c4C)c(C)c3n(Cc3ccccc3)c2c1.[Br-].[Br-]
InChIInChI=1S/C46H48N4O2.2BrH/c1-33-45-41(39-21-19-37(51-3)29-43(39)49(45)31-35-15-9-7-10-16-35)23-27-47(33)25-13-5-6-14-26-48-28-24-42-40-22-20-38(52-4)30-44(40)50(46(42)34(48)2)32-36-17-11-8-12-18-36;;/h7-12,15-24,27-30H,5-6,13-14,25-26,31-32H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyOAGRUEFLRMCMFU-UHFFFAOYSA-L
MW848.72 g/mol
LogP3.48
Rot. Bonds13

About 9-benzyl-2-[6-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)hexyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide

9-benzyl-2-[6-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)hexyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide (PubChem CID 127046887) has the molecular formula C46H48Br2N4O2 and a molecular weight of 848.72 g/mol. Its IUPAC name is 9-benzyl-2-[6-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)hexyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide.

Molecular Properties

Compound Name9-benzyl-2-[6-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)hexyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide
PubChem CID127046887
Molecular FormulaC46H48Br2N4O2
Molecular Weight848.72 g/mol
Exact Mass846.21
IUPAC Name9-benzyl-2-[6-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)hexyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide
SMILESCOc1ccc2c3cc[n+](CCCCCC[n+]4ccc5c6ccc(OC)cc6n(Cc6ccccc6)c5c4C)c(C)c3n(Cc3ccccc3)c2c1.[Br-].[Br-]
InChIInChI=1S/C46H48N4O2.2BrH/c1-33-45-41(39-21-19-37(51-3)29-43(39)49(45)31-35-15-9-7-10-16-35)23-27-47(33)25-13-5-6-14-26-48-28-24-42-40-22-20-38(52-4)30-44(40)50(46(42)34(48)2)32-36-17-11-8-12-18-36;;/h7-12,15-24,27-30H,5-6,13-14,25-26,31-32H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyOAGRUEFLRMCMFU-UHFFFAOYSA-L
XLogP3.48
TPSA36.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500848.72
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-benzyl-2-[6-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)hexyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-2-[6-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)hexyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide?
The IUPAC name of 9-benzyl-2-[6-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)hexyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide (CID 127046887) is 9-benzyl-2-[6-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)hexyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide.
What is the SMILES notation for 9-benzyl-2-[6-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)hexyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide?
The canonical SMILES for 9-benzyl-2-[6-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)hexyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide is COc1ccc2c3cc[n+](CCCCCC[n+]4ccc5c6ccc(OC)cc6n(Cc6ccccc6)c5c4C)c(C)c3n(Cc3ccccc3)c2c1.[Br-].[Br-].
What is the InChIKey of 9-benzyl-2-[6-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)hexyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide?
The InChIKey is OAGRUEFLRMCMFU-UHFFFAOYSA-L. The full InChI is InChI=1S/C46H48N4O2.2BrH/c1-33-45-41(39-21-19-37(51-3)29-43(39)49(45)31-35-15-9-7-10-16-35)23-27-47(33)25-13-5-6-14-26-48-28-24-42-40-22-20-38(52-4)30-44(40)50(46(42)34(48)2)32-36-17-11-8-12-18-36;;/h7-12,15-24,27-30H,5-6,13-14,25-26,31-32H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 9-benzyl-2-[6-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)hexyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide?
9-benzyl-2-[6-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)hexyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide has a molecular weight of 848.72 g/mol, XLogP of 3.48, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-2-[6-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)hexyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide is sourced from PubChem (CID 127046887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).