7-methoxy-2-[[4-[(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide

C34H32Br2N4O2 — CID 127046155

IUPAC7-methoxy-2-[[4-[(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide
SMILESCOc1ccc2c(c1)[nH]c1c(C)[n+](Cc3ccc(C[n+]4ccc5c([nH]c6cc(OC)ccc65)c4C)cc3)ccc12.[Br-].[Br-]
InChIInChI=1S/C34H30N4O2.2BrH/c1-21-33-29(27-11-9-25(39-3)17-31(27)35-33)13-15-37(21)19-23-5-7-24(8-6-23)20-38-16-14-30-28-12-10-26(40-4)18-32(28)36-34(30)22(38)2;;/h5-18H,19-20H2,1-4H3;2*1H
InChIKeyQMFDQMLCYRHJLX-UHFFFAOYSA-N
MW688.46 g/mol
LogP0.27
Rot. Bonds6

About 7-methoxy-2-[[4-[(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide

7-methoxy-2-[[4-[(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide (PubChem CID 127046155) has the molecular formula C34H32Br2N4O2 and a molecular weight of 688.46 g/mol. Its IUPAC name is 7-methoxy-2-[[4-[(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide.

Molecular Properties

Compound Name7-methoxy-2-[[4-[(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide
PubChem CID127046155
Molecular FormulaC34H32Br2N4O2
Molecular Weight688.46 g/mol
Exact Mass686.09
IUPAC Name7-methoxy-2-[[4-[(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide
SMILESCOc1ccc2c(c1)[nH]c1c(C)[n+](Cc3ccc(C[n+]4ccc5c([nH]c6cc(OC)ccc65)c4C)cc3)ccc12.[Br-].[Br-]
InChIInChI=1S/C34H30N4O2.2BrH/c1-21-33-29(27-11-9-25(39-3)17-31(27)35-33)13-15-37(21)19-23-5-7-24(8-6-23)20-38-16-14-30-28-12-10-26(40-4)18-32(28)36-34(30)22(38)2;;/h5-18H,19-20H2,1-4H3;2*1H
InChIKeyQMFDQMLCYRHJLX-UHFFFAOYSA-N
XLogP0.27
TPSA57.80 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.46
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-methoxy-2-[[4-[(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-1-methyl-9H-pyrido[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 7-methoxy-2-[[4-[(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide?
The IUPAC name of 7-methoxy-2-[[4-[(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide (CID 127046155) is 7-methoxy-2-[[4-[(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide.
What is the SMILES notation for 7-methoxy-2-[[4-[(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide?
The canonical SMILES for 7-methoxy-2-[[4-[(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide is COc1ccc2c(c1)[nH]c1c(C)[n+](Cc3ccc(C[n+]4ccc5c([nH]c6cc(OC)ccc65)c4C)cc3)ccc12.[Br-].[Br-].
What is the InChIKey of 7-methoxy-2-[[4-[(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide?
The InChIKey is QMFDQMLCYRHJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O2.2BrH/c1-21-33-29(27-11-9-25(39-3)17-31(27)35-33)13-15-37(21)19-23-5-7-24(8-6-23)20-38-16-14-30-28-12-10-26(40-4)18-32(28)36-34(30)22(38)2;;/h5-18H,19-20H2,1-4H3;2*1H.
What are the key properties of 7-methoxy-2-[[4-[(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide?
7-methoxy-2-[[4-[(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide has a molecular weight of 688.46 g/mol, XLogP of 0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-[[4-[(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide is sourced from PubChem (CID 127046155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).