1-[16-(2-amino-4-methylpyridin-1-ium-1-yl)hexadecyl]-4-methylpyridin-1-ium-2-amine dibromide

C28H48Br2N4 — CID 24741727

IUPAC1-[16-(2-amino-4-methylpyridin-1-ium-1-yl)hexadecyl]-4-methylpyridin-1-ium-2-amine dibromide
SMILESCc1cc[n+](CCCCCCCCCCCCCCCC[n+]2ccc(C)cc2N)c(N)c1.[Br-].[Br-]
InChIInChI=1S/C28H46N4.2BrH/c1-25-17-21-31(27(29)23-25)19-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-32-22-18-26(2)24-28(32)30;;/h17-18,21-24,29-30H,3-16,19-20H2,1-2H3;2*1H
InChIKeyYNCBDUKOENXEFS-UHFFFAOYSA-N
MW600.53 g/mol
LogP0.21
Rot. Bonds17

About 1-[16-(2-amino-4-methylpyridin-1-ium-1-yl)hexadecyl]-4-methylpyridin-1-ium-2-amine dibromide

1-[16-(2-amino-4-methylpyridin-1-ium-1-yl)hexadecyl]-4-methylpyridin-1-ium-2-amine dibromide (PubChem CID 24741727) has the molecular formula C28H48Br2N4 and a molecular weight of 600.53 g/mol. Its IUPAC name is 1-[16-(2-amino-4-methylpyridin-1-ium-1-yl)hexadecyl]-4-methylpyridin-1-ium-2-amine dibromide.

Molecular Properties

Compound Name1-[16-(2-amino-4-methylpyridin-1-ium-1-yl)hexadecyl]-4-methylpyridin-1-ium-2-amine dibromide
PubChem CID24741727
Molecular FormulaC28H48Br2N4
Molecular Weight600.53 g/mol
Exact Mass598.22
IUPAC Name1-[16-(2-amino-4-methylpyridin-1-ium-1-yl)hexadecyl]-4-methylpyridin-1-ium-2-amine dibromide
SMILESCc1cc[n+](CCCCCCCCCCCCCCCC[n+]2ccc(C)cc2N)c(N)c1.[Br-].[Br-]
InChIInChI=1S/C28H46N4.2BrH/c1-25-17-21-31(27(29)23-25)19-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-32-22-18-26(2)24-28(32)30;;/h17-18,21-24,29-30H,3-16,19-20H2,1-2H3;2*1H
InChIKeyYNCBDUKOENXEFS-UHFFFAOYSA-N
XLogP0.21
TPSA59.80 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.53
LogP ≤ 50.21
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'}

Analyze 1-[16-(2-amino-4-methylpyridin-1-ium-1-yl)hexadecyl]-4-methylpyridin-1-ium-2-amine dibromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[16-(2-amino-4-methylpyridin-1-ium-1-yl)hexadecyl]-4-methylpyridin-1-ium-2-amine dibromide?
The IUPAC name of 1-[16-(2-amino-4-methylpyridin-1-ium-1-yl)hexadecyl]-4-methylpyridin-1-ium-2-amine dibromide (CID 24741727) is 1-[16-(2-amino-4-methylpyridin-1-ium-1-yl)hexadecyl]-4-methylpyridin-1-ium-2-amine dibromide.
What is the SMILES notation for 1-[16-(2-amino-4-methylpyridin-1-ium-1-yl)hexadecyl]-4-methylpyridin-1-ium-2-amine dibromide?
The canonical SMILES for 1-[16-(2-amino-4-methylpyridin-1-ium-1-yl)hexadecyl]-4-methylpyridin-1-ium-2-amine dibromide is Cc1cc[n+](CCCCCCCCCCCCCCCC[n+]2ccc(C)cc2N)c(N)c1.[Br-].[Br-].
What is the InChIKey of 1-[16-(2-amino-4-methylpyridin-1-ium-1-yl)hexadecyl]-4-methylpyridin-1-ium-2-amine dibromide?
The InChIKey is YNCBDUKOENXEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N4.2BrH/c1-25-17-21-31(27(29)23-25)19-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-32-22-18-26(2)24-28(32)30;;/h17-18,21-24,29-30H,3-16,19-20H2,1-2H3;2*1H.
What are the key properties of 1-[16-(2-amino-4-methylpyridin-1-ium-1-yl)hexadecyl]-4-methylpyridin-1-ium-2-amine dibromide?
1-[16-(2-amino-4-methylpyridin-1-ium-1-yl)hexadecyl]-4-methylpyridin-1-ium-2-amine dibromide has a molecular weight of 600.53 g/mol, XLogP of 0.21, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[16-(2-amino-4-methylpyridin-1-ium-1-yl)hexadecyl]-4-methylpyridin-1-ium-2-amine dibromide is sourced from PubChem (CID 24741727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).