1-[12-(2-amino-4-methylpyridin-1-ium-1-yl)dodecyl]-4-methylpyridin-1-ium-2-amine dibromide

C24H40Br2N4 — CID 24741957

IUPAC1-[12-(2-amino-4-methylpyridin-1-ium-1-yl)dodecyl]-4-methylpyridin-1-ium-2-amine dibromide
SMILESCc1cc[n+](CCCCCCCCCCCC[n+]2ccc(C)cc2N)c(N)c1.[Br-].[Br-]
InChIInChI=1S/C24H38N4.2BrH/c1-21-13-17-27(23(25)19-21)15-11-9-7-5-3-4-6-8-10-12-16-28-18-14-22(2)20-24(28)26;;/h13-14,17-20,25-26H,3-12,15-16H2,1-2H3;2*1H
InChIKeyRZUXEGRBGZUDPW-UHFFFAOYSA-N
MW544.42 g/mol
LogP-1.35
Rot. Bonds13

About 1-[12-(2-amino-4-methylpyridin-1-ium-1-yl)dodecyl]-4-methylpyridin-1-ium-2-amine dibromide

1-[12-(2-amino-4-methylpyridin-1-ium-1-yl)dodecyl]-4-methylpyridin-1-ium-2-amine dibromide (PubChem CID 24741957) has the molecular formula C24H40Br2N4 and a molecular weight of 544.42 g/mol. Its IUPAC name is 1-[12-(2-amino-4-methylpyridin-1-ium-1-yl)dodecyl]-4-methylpyridin-1-ium-2-amine dibromide.

Molecular Properties

Compound Name1-[12-(2-amino-4-methylpyridin-1-ium-1-yl)dodecyl]-4-methylpyridin-1-ium-2-amine dibromide
PubChem CID24741957
Molecular FormulaC24H40Br2N4
Molecular Weight544.42 g/mol
Exact Mass542.16
IUPAC Name1-[12-(2-amino-4-methylpyridin-1-ium-1-yl)dodecyl]-4-methylpyridin-1-ium-2-amine dibromide
SMILESCc1cc[n+](CCCCCCCCCCCC[n+]2ccc(C)cc2N)c(N)c1.[Br-].[Br-]
InChIInChI=1S/C24H38N4.2BrH/c1-21-13-17-27(23(25)19-21)15-11-9-7-5-3-4-6-8-10-12-16-28-18-14-22(2)20-24(28)26;;/h13-14,17-20,25-26H,3-12,15-16H2,1-2H3;2*1H
InChIKeyRZUXEGRBGZUDPW-UHFFFAOYSA-N
XLogP-1.35
TPSA59.80 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.42
LogP ≤ 5-1.35
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-[12-(2-amino-4-methylpyridin-1-ium-1-yl)dodecyl]-4-methylpyridin-1-ium-2-amine dibromide?
The IUPAC name of 1-[12-(2-amino-4-methylpyridin-1-ium-1-yl)dodecyl]-4-methylpyridin-1-ium-2-amine dibromide (CID 24741957) is 1-[12-(2-amino-4-methylpyridin-1-ium-1-yl)dodecyl]-4-methylpyridin-1-ium-2-amine dibromide.
What is the SMILES notation for 1-[12-(2-amino-4-methylpyridin-1-ium-1-yl)dodecyl]-4-methylpyridin-1-ium-2-amine dibromide?
The canonical SMILES for 1-[12-(2-amino-4-methylpyridin-1-ium-1-yl)dodecyl]-4-methylpyridin-1-ium-2-amine dibromide is Cc1cc[n+](CCCCCCCCCCCC[n+]2ccc(C)cc2N)c(N)c1.[Br-].[Br-].
What is the InChIKey of 1-[12-(2-amino-4-methylpyridin-1-ium-1-yl)dodecyl]-4-methylpyridin-1-ium-2-amine dibromide?
The InChIKey is RZUXEGRBGZUDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4.2BrH/c1-21-13-17-27(23(25)19-21)15-11-9-7-5-3-4-6-8-10-12-16-28-18-14-22(2)20-24(28)26;;/h13-14,17-20,25-26H,3-12,15-16H2,1-2H3;2*1H.
What are the key properties of 1-[12-(2-amino-4-methylpyridin-1-ium-1-yl)dodecyl]-4-methylpyridin-1-ium-2-amine dibromide?
1-[12-(2-amino-4-methylpyridin-1-ium-1-yl)dodecyl]-4-methylpyridin-1-ium-2-amine dibromide has a molecular weight of 544.42 g/mol, XLogP of -1.35, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[12-(2-amino-4-methylpyridin-1-ium-1-yl)dodecyl]-4-methylpyridin-1-ium-2-amine dibromide is sourced from PubChem (CID 24741957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).