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

C36H44Br2N4O2 — CID 127045953

IUPAC7-methoxy-2-[8-(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)octyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide
SMILESCOc1ccc2c3cc[n+](CCCCCCCC[n+]4ccc5c6ccc(OC)cc6n(C)c5c4C)c(C)c3n(C)c2c1.[Br-].[Br-]
InChIInChI=1S/C36H44N4O2.2BrH/c1-25-35-31(29-15-13-27(41-5)23-33(29)37(35)3)17-21-39(25)19-11-9-7-8-10-12-20-40-22-18-32-30-16-14-28(42-6)24-34(30)38(4)36(32)26(40)2;;/h13-18,21-24H,7-12,19-20H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyGBGOWLMTICQGOJ-UHFFFAOYSA-L
MW724.58 g/mol
LogP1.23
Rot. Bonds11

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

7-methoxy-2-[8-(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)octyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide (PubChem CID 127045953) has the molecular formula C36H44Br2N4O2 and a molecular weight of 724.58 g/mol. Its IUPAC name is 7-methoxy-2-[8-(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)octyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide.

Molecular Properties

Compound Name7-methoxy-2-[8-(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)octyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide
PubChem CID127045953
Molecular FormulaC36H44Br2N4O2
Molecular Weight724.58 g/mol
Exact Mass722.18
IUPAC Name7-methoxy-2-[8-(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)octyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide
SMILESCOc1ccc2c3cc[n+](CCCCCCCC[n+]4ccc5c6ccc(OC)cc6n(C)c5c4C)c(C)c3n(C)c2c1.[Br-].[Br-]
InChIInChI=1S/C36H44N4O2.2BrH/c1-25-35-31(29-15-13-27(41-5)23-33(29)37(35)3)17-21-39(25)19-11-9-7-8-10-12-20-40-22-18-32-30-16-14-28(42-6)24-34(30)38(4)36(32)26(40)2;;/h13-18,21-24H,7-12,19-20H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyGBGOWLMTICQGOJ-UHFFFAOYSA-L
XLogP1.23
TPSA36.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500724.58
LogP ≤ 51.23
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 7-methoxy-2-[8-(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)octyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide with MolForge

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Related Compounds

7-methoxy-2-[6-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)hexyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium
CID 127046152
9-benzyl-2-butyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide
CID 54767199
1-methyl-2-(3-methylbutyl)-7-propoxy-9-propylpyrido[3,4-b]indol-2-ium bromide
CID 118733428
3-(6-methoxy-1,2-dimethylindol-3-yl)propan-1-amine
CID 82495889
7-methoxy-9-[6-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole
CID 71539519
3,8-dimethoxy-5-methylphenanthridin-6-one
CID 164597930
4-butoxy-3-hexoxy-7-methoxy-1-methylquinolin-2-one
CID 139717572
7-methoxy-9-methylcarbazole-2-carbonitrile
CID 10847401
2-benzyl-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium bromide
CID 54767050
2-benzyl-7-butoxy-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium
CID 71575484
1-methyl-7-(3-methylbutoxy)-2-(2-methylpropyl)-9-propylpyrido[3,4-b]indol-2-ium
CID 118733441
2-benzyl-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium
CID 54767051

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-[8-(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)octyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide?
The IUPAC name of 7-methoxy-2-[8-(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)octyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide (CID 127045953) is 7-methoxy-2-[8-(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)octyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide.
What is the SMILES notation for 7-methoxy-2-[8-(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)octyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide?
The canonical SMILES for 7-methoxy-2-[8-(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)octyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide is COc1ccc2c3cc[n+](CCCCCCCC[n+]4ccc5c6ccc(OC)cc6n(C)c5c4C)c(C)c3n(C)c2c1.[Br-].[Br-].
What is the InChIKey of 7-methoxy-2-[8-(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)octyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide?
The InChIKey is GBGOWLMTICQGOJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H44N4O2.2BrH/c1-25-35-31(29-15-13-27(41-5)23-33(29)37(35)3)17-21-39(25)19-11-9-7-8-10-12-20-40-22-18-32-30-16-14-28(42-6)24-34(30)38(4)36(32)26(40)2;;/h13-18,21-24H,7-12,19-20H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of 7-methoxy-2-[8-(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)octyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide?
7-methoxy-2-[8-(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)octyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide has a molecular weight of 724.58 g/mol, XLogP of 1.23, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-[8-(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)octyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide is sourced from PubChem (CID 127045953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).