1-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dichloride

C15H22Cl2N4 — CID 46846045

IUPAC1-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dichloride
SMILESCN(C)c1cc[n+](C[n+]2ccc(N(C)C)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C15H22N4.2ClH/c1-16(2)14-5-9-18(10-6-14)13-19-11-7-15(8-12-19)17(3)4;;/h5-12H,13H2,1-4H3;2*1H/q+2;;/p-2
InChIKeySFYJQLARHNEWHF-UHFFFAOYSA-L
MW329.28 g/mol
LogP-5.09
Rot. Bonds4

About 1-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dichloride

1-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dichloride (PubChem CID 46846045) has the molecular formula C15H22Cl2N4 and a molecular weight of 329.28 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dichloride.

Molecular Properties

Compound Name1-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dichloride
PubChem CID46846045
Molecular FormulaC15H22Cl2N4
Molecular Weight329.28 g/mol
Exact Mass328.12
IUPAC Name1-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dichloride
SMILESCN(C)c1cc[n+](C[n+]2ccc(N(C)C)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C15H22N4.2ClH/c1-16(2)14-5-9-18(10-6-14)13-19-11-7-15(8-12-19)17(3)4;;/h5-12H,13H2,1-4H3;2*1H/q+2;;/p-2
InChIKeySFYJQLARHNEWHF-UHFFFAOYSA-L
XLogP-5.09
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 5-5.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-N,N-dimethylpyridin-1-ium-4-amine chloride
CID 15935242
1-(chloromethyl)-N,N-dimethylpyridin-1-ium-4-amine chloride
CID 10512500
N,N-dimethyl-1-(2-methylpropyl)pyridin-1-ium-4-amine chloride
CID 139730638
1-chloro-3-[4-(dimethylamino)pyridin-1-ium-1-yl]propan-2-ol chloride
CID 44887487
1-decyl-N,N-dimethylpyridin-1-ium-4-amine iodide
CID 71323910
1-[[(1R,2R)-2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]cyclopropyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide
CID 54583536
1-[[3-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide
CID 11071248
1-(cyclopentyloxymethyl)-N,N-dimethylpyridin-1-ium-4-amine chloride
CID 10015307
N,N-dimethyl-1-(nonoxymethyl)pyridin-1-ium-4-amine chloride
CID 10018560
1-[4,6-bis[4-(dimethylamino)pyridin-1-ium-1-yl]-1,3,5-triazin-2-yl]-N,N-dimethylpyridin-1-ium-4-amine trichloride
CID 13350080
1-(butylsulfanylmethyl)-N,N-dimethylpyridin-1-ium-4-amine
CID 10422747
1-[(E)-2,3-dibromoprop-2-enyl]-N,N-dimethylpyridin-1-ium-4-amine bromide
CID 13172040

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dichloride?
The IUPAC name of 1-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dichloride (CID 46846045) is 1-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dichloride.
What is the SMILES notation for 1-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dichloride?
The canonical SMILES for 1-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dichloride is CN(C)c1cc[n+](C[n+]2ccc(N(C)C)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of 1-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dichloride?
The InChIKey is SFYJQLARHNEWHF-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H22N4.2ClH/c1-16(2)14-5-9-18(10-6-14)13-19-11-7-15(8-12-19)17(3)4;;/h5-12H,13H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 1-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dichloride?
1-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dichloride has a molecular weight of 329.28 g/mol, XLogP of -5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dichloride is sourced from PubChem (CID 46846045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).