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

C44H44Br2N4O2 — CID 127045957

IUPAC9-benzyl-2-[4-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)butyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide
SMILESCOc1ccc2c3cc[n+](CCCC[n+]4ccc5c6ccc(OC)cc6n(Cc6ccccc6)c5c4C)c(C)c3n(Cc3ccccc3)c2c1.[Br-].[Br-]
InChIInChI=1S/C44H44N4O2.2BrH/c1-31-43-39(37-19-17-35(49-3)27-41(37)47(43)29-33-13-7-5-8-14-33)21-25-45(31)23-11-12-24-46-26-22-40-38-20-18-36(50-4)28-42(38)48(44(40)32(46)2)30-34-15-9-6-10-16-34;;/h5-10,13-22,25-28H,11-12,23-24,29-30H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyTWXXDDBNFQXHEE-UHFFFAOYSA-L
MW820.67 g/mol
LogP2.70
Rot. Bonds11

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

9-benzyl-2-[4-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)butyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide (PubChem CID 127045957) has the molecular formula C44H44Br2N4O2 and a molecular weight of 820.67 g/mol. Its IUPAC name is 9-benzyl-2-[4-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)butyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide.

Molecular Properties

Compound Name9-benzyl-2-[4-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)butyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide
PubChem CID127045957
Molecular FormulaC44H44Br2N4O2
Molecular Weight820.67 g/mol
Exact Mass818.18
IUPAC Name9-benzyl-2-[4-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)butyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide
SMILESCOc1ccc2c3cc[n+](CCCC[n+]4ccc5c6ccc(OC)cc6n(Cc6ccccc6)c5c4C)c(C)c3n(Cc3ccccc3)c2c1.[Br-].[Br-]
InChIInChI=1S/C44H44N4O2.2BrH/c1-31-43-39(37-19-17-35(49-3)27-41(37)47(43)29-33-13-7-5-8-14-33)21-25-45(31)23-11-12-24-46-26-22-40-38-20-18-36(50-4)28-42(38)48(44(40)32(46)2)30-34-15-9-6-10-16-34;;/h5-10,13-22,25-28H,11-12,23-24,29-30H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyTWXXDDBNFQXHEE-UHFFFAOYSA-L
XLogP2.70
TPSA36.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500820.67
LogP ≤ 52.70
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-[4-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)butyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-2-[4-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)butyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide?
The IUPAC name of 9-benzyl-2-[4-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)butyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide (CID 127045957) is 9-benzyl-2-[4-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)butyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide.
What is the SMILES notation for 9-benzyl-2-[4-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)butyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide?
The canonical SMILES for 9-benzyl-2-[4-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)butyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide is COc1ccc2c3cc[n+](CCCC[n+]4ccc5c6ccc(OC)cc6n(Cc6ccccc6)c5c4C)c(C)c3n(Cc3ccccc3)c2c1.[Br-].[Br-].
What is the InChIKey of 9-benzyl-2-[4-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)butyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide?
The InChIKey is TWXXDDBNFQXHEE-UHFFFAOYSA-L. The full InChI is InChI=1S/C44H44N4O2.2BrH/c1-31-43-39(37-19-17-35(49-3)27-41(37)47(43)29-33-13-7-5-8-14-33)21-25-45(31)23-11-12-24-46-26-22-40-38-20-18-36(50-4)28-42(38)48(44(40)32(46)2)30-34-15-9-6-10-16-34;;/h5-10,13-22,25-28H,11-12,23-24,29-30H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 9-benzyl-2-[4-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)butyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide?
9-benzyl-2-[4-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)butyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide has a molecular weight of 820.67 g/mol, XLogP of 2.70, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-2-[4-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)butyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide is sourced from PubChem (CID 127045957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).