1-(butylsulfanylmethyl)-N,N-dimethylpyridin-1-ium-4-amine

C12H21N2S+ — CID 10422747

IUPAC1-(butylsulfanylmethyl)-N,N-dimethylpyridin-1-ium-4-amine
SMILESCCCCSC[n+]1ccc(N(C)C)cc1
InChIInChI=1S/C12H21N2S/c1-4-5-10-15-11-14-8-6-12(7-9-14)13(2)3/h6-9H,4-5,10-11H2,1-3H3/q+1
InChIKeyGLHPGGJPXDINQH-UHFFFAOYSA-N
MW225.38 g/mol
LogP2.53
Rot. Bonds6

About 1-(butylsulfanylmethyl)-N,N-dimethylpyridin-1-ium-4-amine

1-(butylsulfanylmethyl)-N,N-dimethylpyridin-1-ium-4-amine (PubChem CID 10422747) has the molecular formula C12H21N2S+ and a molecular weight of 225.38 g/mol. Its IUPAC name is 1-(butylsulfanylmethyl)-N,N-dimethylpyridin-1-ium-4-amine.

Molecular Properties

Compound Name1-(butylsulfanylmethyl)-N,N-dimethylpyridin-1-ium-4-amine
PubChem CID10422747
Molecular FormulaC12H21N2S+
Molecular Weight225.38 g/mol
Exact Mass225.14
IUPAC Name1-(butylsulfanylmethyl)-N,N-dimethylpyridin-1-ium-4-amine
SMILESCCCCSC[n+]1ccc(N(C)C)cc1
InChIInChI=1S/C12H21N2S/c1-4-5-10-15-11-14-8-6-12(7-9-14)13(2)3/h6-9H,4-5,10-11H2,1-3H3/q+1
InChIKeyGLHPGGJPXDINQH-UHFFFAOYSA-N
XLogP2.53
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 52.53
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(butylsulfanylmethyl)-N,N-dimethylpyridin-1-ium-4-amine?
The IUPAC name of 1-(butylsulfanylmethyl)-N,N-dimethylpyridin-1-ium-4-amine (CID 10422747) is 1-(butylsulfanylmethyl)-N,N-dimethylpyridin-1-ium-4-amine.
What is the SMILES notation for 1-(butylsulfanylmethyl)-N,N-dimethylpyridin-1-ium-4-amine?
The canonical SMILES for 1-(butylsulfanylmethyl)-N,N-dimethylpyridin-1-ium-4-amine is CCCCSC[n+]1ccc(N(C)C)cc1.
What is the InChIKey of 1-(butylsulfanylmethyl)-N,N-dimethylpyridin-1-ium-4-amine?
The InChIKey is GLHPGGJPXDINQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N2S/c1-4-5-10-15-11-14-8-6-12(7-9-14)13(2)3/h6-9H,4-5,10-11H2,1-3H3/q+1.
What are the key properties of 1-(butylsulfanylmethyl)-N,N-dimethylpyridin-1-ium-4-amine?
1-(butylsulfanylmethyl)-N,N-dimethylpyridin-1-ium-4-amine has a molecular weight of 225.38 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butylsulfanylmethyl)-N,N-dimethylpyridin-1-ium-4-amine is sourced from PubChem (CID 10422747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).