2-[6-(1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)hexyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide

C32H36Br2N4 — CID 3048098

IUPAC2-[6-(1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)hexyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide
SMILESCc1c2c(cc[n+]1CCCCCC[n+]1ccc3c4ccccc4n(C)c3c1C)c1ccccc1n2C.[Br-].[Br-]
InChIInChI=1S/C32H36N4.2BrH/c1-23-31-27(25-13-7-9-15-29(25)33(31)3)17-21-35(23)19-11-5-6-12-20-36-22-18-28-26-14-8-10-16-30(26)34(4)32(28)24(36)2;;/h7-10,13-18,21-22H,5-6,11-12,19-20H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyMVRCGPBVWLRGIP-UHFFFAOYSA-L
MW636.48 g/mol
LogP0.44
Rot. Bonds7

About 2-[6-(1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)hexyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide

2-[6-(1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)hexyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide (PubChem CID 3048098) has the molecular formula C32H36Br2N4 and a molecular weight of 636.48 g/mol. Its IUPAC name is 2-[6-(1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)hexyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide.

Molecular Properties

Compound Name2-[6-(1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)hexyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide
PubChem CID3048098
Molecular FormulaC32H36Br2N4
Molecular Weight636.48 g/mol
Exact Mass634.13
IUPAC Name2-[6-(1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)hexyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide
SMILESCc1c2c(cc[n+]1CCCCCC[n+]1ccc3c4ccccc4n(C)c3c1C)c1ccccc1n2C.[Br-].[Br-]
InChIInChI=1S/C32H36N4.2BrH/c1-23-31-27(25-13-7-9-15-29(25)33(31)3)17-21-35(23)19-11-5-6-12-20-36-22-18-28-26-14-8-10-16-30(26)34(4)32(28)24(36)2;;/h7-10,13-18,21-22H,5-6,11-12,19-20H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyMVRCGPBVWLRGIP-UHFFFAOYSA-L
XLogP0.44
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.48
LogP ≤ 50.44
H-Bond Donors ≤ 50
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 2-[6-(1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)hexyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide?
The IUPAC name of 2-[6-(1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)hexyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide (CID 3048098) is 2-[6-(1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)hexyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide.
What is the SMILES notation for 2-[6-(1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)hexyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide?
The canonical SMILES for 2-[6-(1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)hexyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide is Cc1c2c(cc[n+]1CCCCCC[n+]1ccc3c4ccccc4n(C)c3c1C)c1ccccc1n2C.[Br-].[Br-].
What is the InChIKey of 2-[6-(1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)hexyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide?
The InChIKey is MVRCGPBVWLRGIP-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H36N4.2BrH/c1-23-31-27(25-13-7-9-15-29(25)33(31)3)17-21-35(23)19-11-5-6-12-20-36-22-18-28-26-14-8-10-16-30(26)34(4)32(28)24(36)2;;/h7-10,13-18,21-22H,5-6,11-12,19-20H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 2-[6-(1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)hexyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide?
2-[6-(1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)hexyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide has a molecular weight of 636.48 g/mol, XLogP of 0.44, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)hexyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide is sourced from PubChem (CID 3048098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).