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

C32H36N4O2+2 — CID 127046152

IUPAC7-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
SMILESCOc1ccc2c(c1)[nH]c1c(C)[n+](CCCCCC[n+]3ccc4c([nH]c5cc(OC)ccc54)c3C)ccc12
InChIInChI=1S/C32H34N4O2/c1-21-31-27(25-11-9-23(37-3)19-29(25)33-31)13-17-35(21)15-7-5-6-8-16-36-18-14-28-26-12-10-24(38-4)20-30(26)34-32(28)22(36)2/h9-14,17-20H,5-8,15-16H2,1-4H3/p+2
InChIKeyACZSHVUWAYSZJL-UHFFFAOYSA-P
MW508.67 g/mol
LogP6.43
Rot. Bonds9

About 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

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 (PubChem CID 127046152) has the molecular formula C32H36N4O2+2 and a molecular weight of 508.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID127046152
Molecular FormulaC32H36N4O2+2
Molecular Weight508.67 g/mol
Exact Mass508.28
IUPAC Name7-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
SMILESCOc1ccc2c(c1)[nH]c1c(C)[n+](CCCCCC[n+]3ccc4c([nH]c5cc(OC)ccc54)c3C)ccc12
InChIInChI=1S/C32H34N4O2/c1-21-31-27(25-11-9-23(37-3)19-29(25)33-31)13-17-35(21)15-7-5-6-8-16-36-18-14-28-26-12-10-24(38-4)20-30(26)34-32(28)22(36)2/h9-14,17-20H,5-8,15-16H2,1-4H3/p+2
InChIKeyACZSHVUWAYSZJL-UHFFFAOYSA-P
XLogP6.43
TPSA57.80 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.67
LogP ≤ 56.43
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'}

Analyze 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 with MolForge

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Related Compounds

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
2,3-diethyl-10-methoxy-12H-indolo[2,3-a]quinolizin-5-ium
CID 10620094
1-methyl-7-[(1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)methoxy]-9H-pyrido[3,4-b]indole
CID 170384278
iodomethane;7-methoxy-1-methyl-9H-pyrido[3,4-b]indole
CID 25113429
7-methoxy-1,2-dimethyl-9H-carbazol-3-ol
CID 15182253
7-methoxy-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaene
CID 24774105
9-methoxy-2,3-dimethyl-11H-indolo[3,2-c]quinoline
CID 158854687
7-methoxy-1-(trideuteriomethyl)-9H-pyrido[3,4-b]indole
CID 170743594
3-(hydroxymethyl)-7-methoxy-9H-carbazol-2-ol
CID 134815955
1-ethyl-7-methoxy-9H-pyrido[3,4-b]indol-3-amine
CID 115044226
7-methoxy-3,5-dihydropyridazino[4,5-b]indol-4-one
CID 135764700
6-methoxy-3-methyl-1H-indole-2-carbaldehyde
CID 23022136

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1)[nH]c1c(C)[n+](CCCCCC[n+]3ccc4c([nH]c5cc(OC)ccc54)c3C)ccc12.
What is the InChIKey of 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?
The InChIKey is ACZSHVUWAYSZJL-UHFFFAOYSA-P. The full InChI is InChI=1S/C32H34N4O2/c1-21-31-27(25-11-9-23(37-3)19-29(25)33-31)13-17-35(21)15-7-5-6-8-16-36-18-14-28-26-12-10-24(38-4)20-30(26)34-32(28)22(36)2/h9-14,17-20H,5-8,15-16H2,1-4H3/p+2.
What are the key properties of 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?
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 has a molecular weight of 508.67 g/mol, XLogP of 6.43, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 127046152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).