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

C16H24Cl2N4O — CID 3039803

IUPAC1-[[4-(dimethylamino)pyridin-1-ium-1-yl]methoxymethyl]-N,N-dimethylpyridin-1-ium-4-amine dichloride
SMILESCN(C)c1cc[n+](COC[n+]2ccc(N(C)C)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C16H24N4O.2ClH/c1-17(2)15-5-9-19(10-6-15)13-21-14-20-11-7-16(8-12-20)18(3)4;;/h5-12H,13-14H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyBUTROYVTVSUXQS-UHFFFAOYSA-L
MW359.30 g/mol
LogP-4.97
Rot. Bonds6

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

1-[[4-(dimethylamino)pyridin-1-ium-1-yl]methoxymethyl]-N,N-dimethylpyridin-1-ium-4-amine dichloride (PubChem CID 3039803) has the molecular formula C16H24Cl2N4O and a molecular weight of 359.30 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)pyridin-1-ium-1-yl]methoxymethyl]-N,N-dimethylpyridin-1-ium-4-amine dichloride.

Molecular Properties

Compound Name1-[[4-(dimethylamino)pyridin-1-ium-1-yl]methoxymethyl]-N,N-dimethylpyridin-1-ium-4-amine dichloride
PubChem CID3039803
Molecular FormulaC16H24Cl2N4O
Molecular Weight359.30 g/mol
Exact Mass358.13
IUPAC Name1-[[4-(dimethylamino)pyridin-1-ium-1-yl]methoxymethyl]-N,N-dimethylpyridin-1-ium-4-amine dichloride
SMILESCN(C)c1cc[n+](COC[n+]2ccc(N(C)C)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C16H24N4O.2ClH/c1-17(2)15-5-9-19(10-6-15)13-21-14-20-11-7-16(8-12-20)18(3)4;;/h5-12H,13-14H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyBUTROYVTVSUXQS-UHFFFAOYSA-L
XLogP-4.97
TPSA23.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 5-4.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)pyridin-1-ium-1-yl]methoxymethyl]-N,N-dimethylpyridin-1-ium-4-amine dichloride?
The IUPAC name of 1-[[4-(dimethylamino)pyridin-1-ium-1-yl]methoxymethyl]-N,N-dimethylpyridin-1-ium-4-amine dichloride (CID 3039803) is 1-[[4-(dimethylamino)pyridin-1-ium-1-yl]methoxymethyl]-N,N-dimethylpyridin-1-ium-4-amine dichloride.
What is the SMILES notation for 1-[[4-(dimethylamino)pyridin-1-ium-1-yl]methoxymethyl]-N,N-dimethylpyridin-1-ium-4-amine dichloride?
The canonical SMILES for 1-[[4-(dimethylamino)pyridin-1-ium-1-yl]methoxymethyl]-N,N-dimethylpyridin-1-ium-4-amine dichloride is CN(C)c1cc[n+](COC[n+]2ccc(N(C)C)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of 1-[[4-(dimethylamino)pyridin-1-ium-1-yl]methoxymethyl]-N,N-dimethylpyridin-1-ium-4-amine dichloride?
The InChIKey is BUTROYVTVSUXQS-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H24N4O.2ClH/c1-17(2)15-5-9-19(10-6-15)13-21-14-20-11-7-16(8-12-20)18(3)4;;/h5-12H,13-14H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 1-[[4-(dimethylamino)pyridin-1-ium-1-yl]methoxymethyl]-N,N-dimethylpyridin-1-ium-4-amine dichloride?
1-[[4-(dimethylamino)pyridin-1-ium-1-yl]methoxymethyl]-N,N-dimethylpyridin-1-ium-4-amine dichloride has a molecular weight of 359.30 g/mol, XLogP of -4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)pyridin-1-ium-1-yl]methoxymethyl]-N,N-dimethylpyridin-1-ium-4-amine dichloride is sourced from PubChem (CID 3039803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).