1,6-dimethyl-4-N-(4-methylsulfanylphenyl)pyridin-1-ium-2,4-diamine iodide

C14H18IN3S — CID 139687678

IUPAC1,6-dimethyl-4-N-(4-methylsulfanylphenyl)pyridin-1-ium-2,4-diamine iodide
SMILESCSc1ccc(Nc2cc(C)[n+](C)c(N)c2)cc1.[I-]
InChIInChI=1S/C14H17N3S.HI/c1-10-8-12(9-14(15)17(10)2)16-11-4-6-13(18-3)7-5-11;/h4-9H,1-3H3,(H2,15,16);1H
InChIKeyOUZCMKSGPLYIQS-UHFFFAOYSA-N
MW387.29 g/mol
LogP-0.13
Rot. Bonds3

About 1,6-dimethyl-4-N-(4-methylsulfanylphenyl)pyridin-1-ium-2,4-diamine iodide

1,6-dimethyl-4-N-(4-methylsulfanylphenyl)pyridin-1-ium-2,4-diamine iodide (PubChem CID 139687678) has the molecular formula C14H18IN3S and a molecular weight of 387.29 g/mol. Its IUPAC name is 1,6-dimethyl-4-N-(4-methylsulfanylphenyl)pyridin-1-ium-2,4-diamine iodide.

Molecular Properties

Compound Name1,6-dimethyl-4-N-(4-methylsulfanylphenyl)pyridin-1-ium-2,4-diamine iodide
PubChem CID139687678
Molecular FormulaC14H18IN3S
Molecular Weight387.29 g/mol
Exact Mass387.03
IUPAC Name1,6-dimethyl-4-N-(4-methylsulfanylphenyl)pyridin-1-ium-2,4-diamine iodide
SMILESCSc1ccc(Nc2cc(C)[n+](C)c(N)c2)cc1.[I-]
InChIInChI=1S/C14H17N3S.HI/c1-10-8-12(9-14(15)17(10)2)16-11-4-6-13(18-3)7-5-11;/h4-9H,1-3H3,(H2,15,16);1H
InChIKeyOUZCMKSGPLYIQS-UHFFFAOYSA-N
XLogP-0.13
TPSA41.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.29
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-4-N-(4-methylsulfanylphenyl)pyridin-1-ium-2,4-diamine iodide?
The IUPAC name of 1,6-dimethyl-4-N-(4-methylsulfanylphenyl)pyridin-1-ium-2,4-diamine iodide (CID 139687678) is 1,6-dimethyl-4-N-(4-methylsulfanylphenyl)pyridin-1-ium-2,4-diamine iodide.
What is the SMILES notation for 1,6-dimethyl-4-N-(4-methylsulfanylphenyl)pyridin-1-ium-2,4-diamine iodide?
The canonical SMILES for 1,6-dimethyl-4-N-(4-methylsulfanylphenyl)pyridin-1-ium-2,4-diamine iodide is CSc1ccc(Nc2cc(C)[n+](C)c(N)c2)cc1.[I-].
What is the InChIKey of 1,6-dimethyl-4-N-(4-methylsulfanylphenyl)pyridin-1-ium-2,4-diamine iodide?
The InChIKey is OUZCMKSGPLYIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S.HI/c1-10-8-12(9-14(15)17(10)2)16-11-4-6-13(18-3)7-5-11;/h4-9H,1-3H3,(H2,15,16);1H.
What are the key properties of 1,6-dimethyl-4-N-(4-methylsulfanylphenyl)pyridin-1-ium-2,4-diamine iodide?
1,6-dimethyl-4-N-(4-methylsulfanylphenyl)pyridin-1-ium-2,4-diamine iodide has a molecular weight of 387.29 g/mol, XLogP of -0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-4-N-(4-methylsulfanylphenyl)pyridin-1-ium-2,4-diamine iodide is sourced from PubChem (CID 139687678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).