1-[12-(2-amino-3-methylpyridin-1-ium-1-yl)dodecyl]-3-methylpyridin-1-ium-2-amine dibromide

C24H40Br2N4 — CID 24741729

IUPAC1-[12-(2-amino-3-methylpyridin-1-ium-1-yl)dodecyl]-3-methylpyridin-1-ium-2-amine dibromide
SMILESCc1ccc[n+](CCCCCCCCCCCC[n+]2cccc(C)c2N)c1N.[Br-].[Br-]
InChIInChI=1S/C24H38N4.2BrH/c1-21-15-13-19-27(23(21)25)17-11-9-7-5-3-4-6-8-10-12-18-28-20-14-16-22(2)24(28)26;;/h13-16,19-20,25-26H,3-12,17-18H2,1-2H3;2*1H
InChIKeyKEUMXHQSVBBBQX-UHFFFAOYSA-N
MW544.42 g/mol
LogP-1.35
Rot. Bonds13

About 1-[12-(2-amino-3-methylpyridin-1-ium-1-yl)dodecyl]-3-methylpyridin-1-ium-2-amine dibromide

1-[12-(2-amino-3-methylpyridin-1-ium-1-yl)dodecyl]-3-methylpyridin-1-ium-2-amine dibromide (PubChem CID 24741729) has the molecular formula C24H40Br2N4 and a molecular weight of 544.42 g/mol. Its IUPAC name is 1-[12-(2-amino-3-methylpyridin-1-ium-1-yl)dodecyl]-3-methylpyridin-1-ium-2-amine dibromide.

Molecular Properties

Compound Name1-[12-(2-amino-3-methylpyridin-1-ium-1-yl)dodecyl]-3-methylpyridin-1-ium-2-amine dibromide
PubChem CID24741729
Molecular FormulaC24H40Br2N4
Molecular Weight544.42 g/mol
Exact Mass542.16
IUPAC Name1-[12-(2-amino-3-methylpyridin-1-ium-1-yl)dodecyl]-3-methylpyridin-1-ium-2-amine dibromide
SMILESCc1ccc[n+](CCCCCCCCCCCC[n+]2cccc(C)c2N)c1N.[Br-].[Br-]
InChIInChI=1S/C24H38N4.2BrH/c1-21-15-13-19-27(23(21)25)17-11-9-7-5-3-4-6-8-10-12-18-28-20-14-16-22(2)24(28)26;;/h13-16,19-20,25-26H,3-12,17-18H2,1-2H3;2*1H
InChIKeyKEUMXHQSVBBBQX-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'}

Analyze 1-[12-(2-amino-3-methylpyridin-1-ium-1-yl)dodecyl]-3-methylpyridin-1-ium-2-amine dibromide with MolForge

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Related Compounds

Tripelennamine
CID 5587
Tripelennamine Hydrochloride
CID 9066
2-Amino-3-methylpyridine
CID 15347
2-Amino-5-methylpyridine
CID 15348
1-Isoquinolinamine
CID 73742
WZ 811
CID 11565518
5-Phenyl-2-pyridinamine
CID 105097
1,1'-Diheptyl-4,4'-bipyridinium dibromide
CID 80262
5-[4-(4-Phenyl-3,6-dihydro-2H-pyridin-1-yl)-but-1-ynyl]-pyridin-2-ylamine
CID 10357631
1-(2-Phenethyl)-4-(2-pyridyl)piperazine
CID 11000026
Thiourea, N-(2-(1-(phenylmethyl)-4-piperidinyl)ethyl)-N'-2-pyridinyl-
CID 3073135
1,11-Di(1-Pyridiniumyl)Undecane With Dibromide Ions
CID 11351920

Frequently Asked Questions

What is the IUPAC name of 1-[12-(2-amino-3-methylpyridin-1-ium-1-yl)dodecyl]-3-methylpyridin-1-ium-2-amine dibromide?
The IUPAC name of 1-[12-(2-amino-3-methylpyridin-1-ium-1-yl)dodecyl]-3-methylpyridin-1-ium-2-amine dibromide (CID 24741729) is 1-[12-(2-amino-3-methylpyridin-1-ium-1-yl)dodecyl]-3-methylpyridin-1-ium-2-amine dibromide.
What is the SMILES notation for 1-[12-(2-amino-3-methylpyridin-1-ium-1-yl)dodecyl]-3-methylpyridin-1-ium-2-amine dibromide?
The canonical SMILES for 1-[12-(2-amino-3-methylpyridin-1-ium-1-yl)dodecyl]-3-methylpyridin-1-ium-2-amine dibromide is Cc1ccc[n+](CCCCCCCCCCCC[n+]2cccc(C)c2N)c1N.[Br-].[Br-].
What is the InChIKey of 1-[12-(2-amino-3-methylpyridin-1-ium-1-yl)dodecyl]-3-methylpyridin-1-ium-2-amine dibromide?
The InChIKey is KEUMXHQSVBBBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4.2BrH/c1-21-15-13-19-27(23(21)25)17-11-9-7-5-3-4-6-8-10-12-18-28-20-14-16-22(2)24(28)26;;/h13-16,19-20,25-26H,3-12,17-18H2,1-2H3;2*1H.
What are the key properties of 1-[12-(2-amino-3-methylpyridin-1-ium-1-yl)dodecyl]-3-methylpyridin-1-ium-2-amine dibromide?
1-[12-(2-amino-3-methylpyridin-1-ium-1-yl)dodecyl]-3-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-3-methylpyridin-1-ium-1-yl)dodecyl]-3-methylpyridin-1-ium-2-amine dibromide is sourced from PubChem (CID 24741729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).