7-methoxy-2-[8-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)octyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide

C34H40Br2N4O2 — CID 127046153

IUPAC7-methoxy-2-[8-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)octyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide
SMILESCOc1ccc2c(c1)[nH]c1c(C)[n+](CCCCCCCC[n+]3ccc4c([nH]c5cc(OC)ccc54)c3C)ccc12.[Br-].[Br-]
InChIInChI=1S/C34H38N4O2.2BrH/c1-23-33-29(27-13-11-25(39-3)21-31(27)35-33)15-19-37(23)17-9-7-5-6-8-10-18-38-20-16-30-28-14-12-26(40-4)22-32(28)36-34(30)24(38)2;;/h11-16,19-22H,5-10,17-18H2,1-4H3;2*1H
InChIKeyFTKBVYIETLTYEJ-UHFFFAOYSA-N
MW696.53 g/mol
LogP1.21
Rot. Bonds11

About 7-methoxy-2-[8-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)octyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide

7-methoxy-2-[8-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)octyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide (PubChem CID 127046153) has the molecular formula C34H40Br2N4O2 and a molecular weight of 696.53 g/mol. Its IUPAC name is 7-methoxy-2-[8-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)octyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide.

Molecular Properties

Compound Name7-methoxy-2-[8-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)octyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide
PubChem CID127046153
Molecular FormulaC34H40Br2N4O2
Molecular Weight696.53 g/mol
Exact Mass694.15
IUPAC Name7-methoxy-2-[8-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)octyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide
SMILESCOc1ccc2c(c1)[nH]c1c(C)[n+](CCCCCCCC[n+]3ccc4c([nH]c5cc(OC)ccc54)c3C)ccc12.[Br-].[Br-]
InChIInChI=1S/C34H38N4O2.2BrH/c1-23-33-29(27-13-11-25(39-3)21-31(27)35-33)15-19-37(23)17-9-7-5-6-8-10-18-38-20-16-30-28-14-12-26(40-4)22-32(28)36-34(30)24(38)2;;/h11-16,19-22H,5-10,17-18H2,1-4H3;2*1H
InChIKeyFTKBVYIETLTYEJ-UHFFFAOYSA-N
XLogP1.21
TPSA57.80 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.53
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-[8-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)octyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide?
The IUPAC name of 7-methoxy-2-[8-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)octyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide (CID 127046153) is 7-methoxy-2-[8-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)octyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide.
What is the SMILES notation for 7-methoxy-2-[8-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)octyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide?
The canonical SMILES for 7-methoxy-2-[8-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)octyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide is COc1ccc2c(c1)[nH]c1c(C)[n+](CCCCCCCC[n+]3ccc4c([nH]c5cc(OC)ccc54)c3C)ccc12.[Br-].[Br-].
What is the InChIKey of 7-methoxy-2-[8-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)octyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide?
The InChIKey is FTKBVYIETLTYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O2.2BrH/c1-23-33-29(27-13-11-25(39-3)21-31(27)35-33)15-19-37(23)17-9-7-5-6-8-10-18-38-20-16-30-28-14-12-26(40-4)22-32(28)36-34(30)24(38)2;;/h11-16,19-22H,5-10,17-18H2,1-4H3;2*1H.
What are the key properties of 7-methoxy-2-[8-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)octyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide?
7-methoxy-2-[8-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)octyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide has a molecular weight of 696.53 g/mol, XLogP of 1.21, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-[8-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)octyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide is sourced from PubChem (CID 127046153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).