9-[5-(1,2-dimethyl-2H-pyrido[3,4-b]indole-2,9-diium-9-yl)pentyl]-1,2-dimethyl-2H-pyrido[3,4-b]indole-2,9-diium dibromide

C31H36Br2N4+2 — CID 21119205

IUPAC9-[5-(1,2-dimethyl-2H-pyrido[3,4-b]indole-2,9-diium-9-yl)pentyl]-1,2-dimethyl-2H-pyrido[3,4-b]indole-2,9-diium dibromide
SMILESCC1=C2C(=c3ccccc3=[N+]2CCCCC[N+]2=c3ccccc3=C3C=C[NH+](C)C(C)=C32)C=C[NH+]1C.[Br-].[Br-]
InChIInChI=1S/C31H34N4.2BrH/c1-22-30-26(16-20-32(22)3)24-12-6-8-14-28(24)34(30)18-10-5-11-19-35-29-15-9-7-13-25(29)27-17-21-33(4)23(2)31(27)35;;/h6-9,12-17,20-21H,5,10-11,18-19H2,1-4H3;2*1H/q+2;;
InChIKeyWHAOWHPJJKDJEN-UHFFFAOYSA-N
MW624.47 g/mol
LogP-6.58
Rot. Bonds6

About 9-[5-(1,2-dimethyl-2H-pyrido[3,4-b]indole-2,9-diium-9-yl)pentyl]-1,2-dimethyl-2H-pyrido[3,4-b]indole-2,9-diium dibromide

9-[5-(1,2-dimethyl-2H-pyrido[3,4-b]indole-2,9-diium-9-yl)pentyl]-1,2-dimethyl-2H-pyrido[3,4-b]indole-2,9-diium dibromide (PubChem CID 21119205) has the molecular formula C31H36Br2N4+2 and a molecular weight of 624.47 g/mol. Its IUPAC name is 9-[5-(1,2-dimethyl-2H-pyrido[3,4-b]indole-2,9-diium-9-yl)pentyl]-1,2-dimethyl-2H-pyrido[3,4-b]indole-2,9-diium dibromide.

Molecular Properties

Compound Name9-[5-(1,2-dimethyl-2H-pyrido[3,4-b]indole-2,9-diium-9-yl)pentyl]-1,2-dimethyl-2H-pyrido[3,4-b]indole-2,9-diium dibromide
PubChem CID21119205
Molecular FormulaC31H36Br2N4+2
Molecular Weight624.47 g/mol
Exact Mass622.13
IUPAC Name9-[5-(1,2-dimethyl-2H-pyrido[3,4-b]indole-2,9-diium-9-yl)pentyl]-1,2-dimethyl-2H-pyrido[3,4-b]indole-2,9-diium dibromide
SMILESCC1=C2C(=c3ccccc3=[N+]2CCCCC[N+]2=c3ccccc3=C3C=C[NH+](C)C(C)=C32)C=C[NH+]1C.[Br-].[Br-]
InChIInChI=1S/C31H34N4.2BrH/c1-22-30-26(16-20-32(22)3)24-12-6-8-14-28(24)34(30)18-10-5-11-19-35-29-15-9-7-13-25(29)27-17-21-33(4)23(2)31(27)35;;/h6-9,12-17,20-21H,5,10-11,18-19H2,1-4H3;2*1H/q+2;;
InChIKeyWHAOWHPJJKDJEN-UHFFFAOYSA-N
XLogP-6.58
TPSA14.90 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.47
LogP ≤ 5-6.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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 9-[5-(1,2-dimethyl-2H-pyrido[3,4-b]indole-2,9-diium-9-yl)pentyl]-1,2-dimethyl-2H-pyrido[3,4-b]indole-2,9-diium dibromide?
The IUPAC name of 9-[5-(1,2-dimethyl-2H-pyrido[3,4-b]indole-2,9-diium-9-yl)pentyl]-1,2-dimethyl-2H-pyrido[3,4-b]indole-2,9-diium dibromide (CID 21119205) is 9-[5-(1,2-dimethyl-2H-pyrido[3,4-b]indole-2,9-diium-9-yl)pentyl]-1,2-dimethyl-2H-pyrido[3,4-b]indole-2,9-diium dibromide.
What is the SMILES notation for 9-[5-(1,2-dimethyl-2H-pyrido[3,4-b]indole-2,9-diium-9-yl)pentyl]-1,2-dimethyl-2H-pyrido[3,4-b]indole-2,9-diium dibromide?
The canonical SMILES for 9-[5-(1,2-dimethyl-2H-pyrido[3,4-b]indole-2,9-diium-9-yl)pentyl]-1,2-dimethyl-2H-pyrido[3,4-b]indole-2,9-diium dibromide is CC1=C2C(=c3ccccc3=[N+]2CCCCC[N+]2=c3ccccc3=C3C=C[NH+](C)C(C)=C32)C=C[NH+]1C.[Br-].[Br-].
What is the InChIKey of 9-[5-(1,2-dimethyl-2H-pyrido[3,4-b]indole-2,9-diium-9-yl)pentyl]-1,2-dimethyl-2H-pyrido[3,4-b]indole-2,9-diium dibromide?
The InChIKey is WHAOWHPJJKDJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4.2BrH/c1-22-30-26(16-20-32(22)3)24-12-6-8-14-28(24)34(30)18-10-5-11-19-35-29-15-9-7-13-25(29)27-17-21-33(4)23(2)31(27)35;;/h6-9,12-17,20-21H,5,10-11,18-19H2,1-4H3;2*1H/q+2;;.
What are the key properties of 9-[5-(1,2-dimethyl-2H-pyrido[3,4-b]indole-2,9-diium-9-yl)pentyl]-1,2-dimethyl-2H-pyrido[3,4-b]indole-2,9-diium dibromide?
9-[5-(1,2-dimethyl-2H-pyrido[3,4-b]indole-2,9-diium-9-yl)pentyl]-1,2-dimethyl-2H-pyrido[3,4-b]indole-2,9-diium dibromide has a molecular weight of 624.47 g/mol, XLogP of -6.58, 6 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-(1,2-dimethyl-2H-pyrido[3,4-b]indole-2,9-diium-9-yl)pentyl]-1,2-dimethyl-2H-pyrido[3,4-b]indole-2,9-diium dibromide is sourced from PubChem (CID 21119205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).