1-[(E)-4-[4-(dimethylamino)pyridin-1-ium-1-yl]but-2-enyl]-N,N-dimethylpyridin-1-ium-4-amine

C18H26N4+2 — CID 129010813

IUPAC1-[(E)-4-[4-(dimethylamino)pyridin-1-ium-1-yl]but-2-enyl]-N,N-dimethylpyridin-1-ium-4-amine
SMILESCN(C)c1cc[n+](C/C=C/C[n+]2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C18H26N4/c1-19(2)17-7-13-21(14-8-17)11-5-6-12-22-15-9-18(10-16-22)20(3)4/h5-10,13-16H,11-12H2,1-4H3/q+2/b6-5+
InChIKeyNRHQKWKOHRHNCY-AATRIKPKSA-N
MW298.43 g/mol
LogP1.65
Rot. Bonds6

About 1-[(E)-4-[4-(dimethylamino)pyridin-1-ium-1-yl]but-2-enyl]-N,N-dimethylpyridin-1-ium-4-amine

1-[(E)-4-[4-(dimethylamino)pyridin-1-ium-1-yl]but-2-enyl]-N,N-dimethylpyridin-1-ium-4-amine (PubChem CID 129010813) has the molecular formula C18H26N4+2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 1-[(E)-4-[4-(dimethylamino)pyridin-1-ium-1-yl]but-2-enyl]-N,N-dimethylpyridin-1-ium-4-amine.

Molecular Properties

Compound Name1-[(E)-4-[4-(dimethylamino)pyridin-1-ium-1-yl]but-2-enyl]-N,N-dimethylpyridin-1-ium-4-amine
PubChem CID129010813
Molecular FormulaC18H26N4+2
Molecular Weight298.43 g/mol
Exact Mass298.21
IUPAC Name1-[(E)-4-[4-(dimethylamino)pyridin-1-ium-1-yl]but-2-enyl]-N,N-dimethylpyridin-1-ium-4-amine
SMILESCN(C)c1cc[n+](C/C=C/C[n+]2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C18H26N4/c1-19(2)17-7-13-21(14-8-17)11-5-6-12-22-15-9-18(10-16-22)20(3)4/h5-10,13-16H,11-12H2,1-4H3/q+2/b6-5+
InChIKeyNRHQKWKOHRHNCY-AATRIKPKSA-N
XLogP1.65
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[(E)-4-[4-(dimethylamino)pyridin-1-ium-1-yl]but-2-enyl]-N,N-dimethylpyridin-1-ium-4-amine?
The IUPAC name of 1-[(E)-4-[4-(dimethylamino)pyridin-1-ium-1-yl]but-2-enyl]-N,N-dimethylpyridin-1-ium-4-amine (CID 129010813) is 1-[(E)-4-[4-(dimethylamino)pyridin-1-ium-1-yl]but-2-enyl]-N,N-dimethylpyridin-1-ium-4-amine.
What is the SMILES notation for 1-[(E)-4-[4-(dimethylamino)pyridin-1-ium-1-yl]but-2-enyl]-N,N-dimethylpyridin-1-ium-4-amine?
The canonical SMILES for 1-[(E)-4-[4-(dimethylamino)pyridin-1-ium-1-yl]but-2-enyl]-N,N-dimethylpyridin-1-ium-4-amine is CN(C)c1cc[n+](C/C=C/C[n+]2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 1-[(E)-4-[4-(dimethylamino)pyridin-1-ium-1-yl]but-2-enyl]-N,N-dimethylpyridin-1-ium-4-amine?
The InChIKey is NRHQKWKOHRHNCY-AATRIKPKSA-N. The full InChI is InChI=1S/C18H26N4/c1-19(2)17-7-13-21(14-8-17)11-5-6-12-22-15-9-18(10-16-22)20(3)4/h5-10,13-16H,11-12H2,1-4H3/q+2/b6-5+.
What are the key properties of 1-[(E)-4-[4-(dimethylamino)pyridin-1-ium-1-yl]but-2-enyl]-N,N-dimethylpyridin-1-ium-4-amine?
1-[(E)-4-[4-(dimethylamino)pyridin-1-ium-1-yl]but-2-enyl]-N,N-dimethylpyridin-1-ium-4-amine has a molecular weight of 298.43 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-[4-(dimethylamino)pyridin-1-ium-1-yl]but-2-enyl]-N,N-dimethylpyridin-1-ium-4-amine is sourced from PubChem (CID 129010813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).