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

C19H27Br2N3 — CID 3048528

IUPAC3-(1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)propyl-trimethylazanium dibromide
SMILESCc1c2c(cc[n+]1CCC[N+](C)(C)C)c1ccccc1n2C.[Br-].[Br-]
InChIInChI=1S/C19H27N3.2BrH/c1-15-19-17(16-9-6-7-10-18(16)20(19)2)11-13-21(15)12-8-14-22(3,4)5;;/h6-7,9-11,13H,8,12,14H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyHTGRNYUXYDXTCF-UHFFFAOYSA-L
MW457.25 g/mol
LogP-2.97
Rot. Bonds4

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

3-(1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)propyl-trimethylazanium dibromide (PubChem CID 3048528) has the molecular formula C19H27Br2N3 and a molecular weight of 457.25 g/mol. Its IUPAC name is 3-(1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)propyl-trimethylazanium dibromide.

Molecular Properties

Compound Name3-(1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)propyl-trimethylazanium dibromide
PubChem CID3048528
Molecular FormulaC19H27Br2N3
Molecular Weight457.25 g/mol
Exact Mass455.06
IUPAC Name3-(1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)propyl-trimethylazanium dibromide
SMILESCc1c2c(cc[n+]1CCC[N+](C)(C)C)c1ccccc1n2C.[Br-].[Br-]
InChIInChI=1S/C19H27N3.2BrH/c1-15-19-17(16-9-6-7-10-18(16)20(19)2)11-13-21(15)12-8-14-22(3,4)5;;/h6-7,9-11,13H,8,12,14H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyHTGRNYUXYDXTCF-UHFFFAOYSA-L
XLogP-2.97
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.25
LogP ≤ 5-2.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)propyl-trimethylazanium dibromide?
The IUPAC name of 3-(1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)propyl-trimethylazanium dibromide (CID 3048528) is 3-(1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)propyl-trimethylazanium dibromide.
What is the SMILES notation for 3-(1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)propyl-trimethylazanium dibromide?
The canonical SMILES for 3-(1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)propyl-trimethylazanium dibromide is Cc1c2c(cc[n+]1CCC[N+](C)(C)C)c1ccccc1n2C.[Br-].[Br-].
What is the InChIKey of 3-(1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)propyl-trimethylazanium dibromide?
The InChIKey is HTGRNYUXYDXTCF-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H27N3.2BrH/c1-15-19-17(16-9-6-7-10-18(16)20(19)2)11-13-21(15)12-8-14-22(3,4)5;;/h6-7,9-11,13H,8,12,14H2,1-5H3;2*1H/q+2;;/p-2.
What are the key properties of 3-(1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)propyl-trimethylazanium dibromide?
3-(1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)propyl-trimethylazanium dibromide has a molecular weight of 457.25 g/mol, XLogP of -2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)propyl-trimethylazanium dibromide is sourced from PubChem (CID 3048528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).