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 dibromide

C32H36Br2N4O2 — CID 127046151

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 dibromide
SMILESCOc1ccc2c(c1)[nH]c1c(C)[n+](CCCCCC[n+]3ccc4c([nH]c5cc(OC)ccc54)c3C)ccc12.[Br-].[Br-]
InChIInChI=1S/C32H34N4O2.2BrH/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;2*1H
InChIKeyNFBOXIGXQWSVHY-UHFFFAOYSA-N
MW668.47 g/mol
LogP0.43
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 dibromide

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 dibromide (PubChem CID 127046151) has the molecular formula C32H36Br2N4O2 and a molecular weight of 668.47 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 dibromide.

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 dibromide
PubChem CID127046151
Molecular FormulaC32H36Br2N4O2
Molecular Weight668.47 g/mol
Exact Mass666.12
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 dibromide
SMILESCOc1ccc2c(c1)[nH]c1c(C)[n+](CCCCCC[n+]3ccc4c([nH]c5cc(OC)ccc54)c3C)ccc12.[Br-].[Br-]
InChIInChI=1S/C32H34N4O2.2BrH/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;2*1H
InChIKeyNFBOXIGXQWSVHY-UHFFFAOYSA-N
XLogP0.43
TPSA57.80 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.47
LogP ≤ 50.43
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'}

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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 dibromide?
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 dibromide (CID 127046151) 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 dibromide.
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 dibromide?
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 dibromide is COc1ccc2c(c1)[nH]c1c(C)[n+](CCCCCC[n+]3ccc4c([nH]c5cc(OC)ccc54)c3C)ccc12.[Br-].[Br-].
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 dibromide?
The InChIKey is NFBOXIGXQWSVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O2.2BrH/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;2*1H.
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 dibromide?
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 dibromide has a molecular weight of 668.47 g/mol, XLogP of 0.43, 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 dibromide is sourced from PubChem (CID 127046151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).