1-[8-(2-amino-4-methylpyridin-1-ium-1-yl)octyl]-4-methylpyridin-1-ium-2-amine dibromide

C20H32Br2N4 — CID 24741725

IUPAC1-[8-(2-amino-4-methylpyridin-1-ium-1-yl)octyl]-4-methylpyridin-1-ium-2-amine dibromide
SMILESCc1cc[n+](CCCCCCCC[n+]2ccc(C)cc2N)c(N)c1.[Br-].[Br-]
InChIInChI=1S/C20H30N4.2BrH/c1-17-9-13-23(19(21)15-17)11-7-5-3-4-6-8-12-24-14-10-18(2)16-20(24)22;;/h9-10,13-16,21-22H,3-8,11-12H2,1-2H3;2*1H
InChIKeyXLMNACOXACLGAH-UHFFFAOYSA-N
MW488.31 g/mol
LogP-2.91
Rot. Bonds9

About 1-[8-(2-amino-4-methylpyridin-1-ium-1-yl)octyl]-4-methylpyridin-1-ium-2-amine dibromide

1-[8-(2-amino-4-methylpyridin-1-ium-1-yl)octyl]-4-methylpyridin-1-ium-2-amine dibromide (PubChem CID 24741725) has the molecular formula C20H32Br2N4 and a molecular weight of 488.31 g/mol. Its IUPAC name is 1-[8-(2-amino-4-methylpyridin-1-ium-1-yl)octyl]-4-methylpyridin-1-ium-2-amine dibromide.

Molecular Properties

Compound Name1-[8-(2-amino-4-methylpyridin-1-ium-1-yl)octyl]-4-methylpyridin-1-ium-2-amine dibromide
PubChem CID24741725
Molecular FormulaC20H32Br2N4
Molecular Weight488.31 g/mol
Exact Mass486.10
IUPAC Name1-[8-(2-amino-4-methylpyridin-1-ium-1-yl)octyl]-4-methylpyridin-1-ium-2-amine dibromide
SMILESCc1cc[n+](CCCCCCCC[n+]2ccc(C)cc2N)c(N)c1.[Br-].[Br-]
InChIInChI=1S/C20H30N4.2BrH/c1-17-9-13-23(19(21)15-17)11-7-5-3-4-6-8-12-24-14-10-18(2)16-20(24)22;;/h9-10,13-16,21-22H,3-8,11-12H2,1-2H3;2*1H
InChIKeyXLMNACOXACLGAH-UHFFFAOYSA-N
XLogP-2.91
TPSA59.80 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.31
LogP ≤ 5-2.91
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 1-[8-(2-amino-4-methylpyridin-1-ium-1-yl)octyl]-4-methylpyridin-1-ium-2-amine dibromide?
The IUPAC name of 1-[8-(2-amino-4-methylpyridin-1-ium-1-yl)octyl]-4-methylpyridin-1-ium-2-amine dibromide (CID 24741725) is 1-[8-(2-amino-4-methylpyridin-1-ium-1-yl)octyl]-4-methylpyridin-1-ium-2-amine dibromide.
What is the SMILES notation for 1-[8-(2-amino-4-methylpyridin-1-ium-1-yl)octyl]-4-methylpyridin-1-ium-2-amine dibromide?
The canonical SMILES for 1-[8-(2-amino-4-methylpyridin-1-ium-1-yl)octyl]-4-methylpyridin-1-ium-2-amine dibromide is Cc1cc[n+](CCCCCCCC[n+]2ccc(C)cc2N)c(N)c1.[Br-].[Br-].
What is the InChIKey of 1-[8-(2-amino-4-methylpyridin-1-ium-1-yl)octyl]-4-methylpyridin-1-ium-2-amine dibromide?
The InChIKey is XLMNACOXACLGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4.2BrH/c1-17-9-13-23(19(21)15-17)11-7-5-3-4-6-8-12-24-14-10-18(2)16-20(24)22;;/h9-10,13-16,21-22H,3-8,11-12H2,1-2H3;2*1H.
What are the key properties of 1-[8-(2-amino-4-methylpyridin-1-ium-1-yl)octyl]-4-methylpyridin-1-ium-2-amine dibromide?
1-[8-(2-amino-4-methylpyridin-1-ium-1-yl)octyl]-4-methylpyridin-1-ium-2-amine dibromide has a molecular weight of 488.31 g/mol, XLogP of -2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(2-amino-4-methylpyridin-1-ium-1-yl)octyl]-4-methylpyridin-1-ium-2-amine dibromide is sourced from PubChem (CID 24741725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).