4,6-dimethyl-2-(naphthalen-1-ylamino)pyridin-1-ium-3-carbonitrile

C18H16N3+ — CID 3269661

IUPAC4,6-dimethyl-2-(naphthalen-1-ylamino)pyridin-1-ium-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(Nc2cccc3ccccc23)[nH+]1
InChIInChI=1S/C18H15N3/c1-12-10-13(2)20-18(16(12)11-19)21-17-9-5-7-14-6-3-4-8-15(14)17/h3-10H,1-2H3,(H,20,21)/p+1
InChIKeyQUIQUFKMLOHFTK-UHFFFAOYSA-O
MW274.35 g/mol
LogP3.89
Rot. Bonds2

About 4,6-dimethyl-2-(naphthalen-1-ylamino)pyridin-1-ium-3-carbonitrile

4,6-dimethyl-2-(naphthalen-1-ylamino)pyridin-1-ium-3-carbonitrile (PubChem CID 3269661) has the molecular formula C18H16N3+ and a molecular weight of 274.35 g/mol. Its IUPAC name is 4,6-dimethyl-2-(naphthalen-1-ylamino)pyridin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-2-(naphthalen-1-ylamino)pyridin-1-ium-3-carbonitrile
PubChem CID3269661
Molecular FormulaC18H16N3+
Molecular Weight274.35 g/mol
Exact Mass274.13
IUPAC Name4,6-dimethyl-2-(naphthalen-1-ylamino)pyridin-1-ium-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(Nc2cccc3ccccc23)[nH+]1
InChIInChI=1S/C18H15N3/c1-12-10-13(2)20-18(16(12)11-19)21-17-9-5-7-14-6-3-4-8-15(14)17/h3-10H,1-2H3,(H,20,21)/p+1
InChIKeyQUIQUFKMLOHFTK-UHFFFAOYSA-O
XLogP3.89
TPSA49.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-(naphthalen-1-ylamino)pyridin-1-ium-3-carbonitrile?
The IUPAC name of 4,6-dimethyl-2-(naphthalen-1-ylamino)pyridin-1-ium-3-carbonitrile (CID 3269661) is 4,6-dimethyl-2-(naphthalen-1-ylamino)pyridin-1-ium-3-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-2-(naphthalen-1-ylamino)pyridin-1-ium-3-carbonitrile?
The canonical SMILES for 4,6-dimethyl-2-(naphthalen-1-ylamino)pyridin-1-ium-3-carbonitrile is Cc1cc(C)c(C#N)c(Nc2cccc3ccccc23)[nH+]1.
What is the InChIKey of 4,6-dimethyl-2-(naphthalen-1-ylamino)pyridin-1-ium-3-carbonitrile?
The InChIKey is QUIQUFKMLOHFTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H15N3/c1-12-10-13(2)20-18(16(12)11-19)21-17-9-5-7-14-6-3-4-8-15(14)17/h3-10H,1-2H3,(H,20,21)/p+1.
What are the key properties of 4,6-dimethyl-2-(naphthalen-1-ylamino)pyridin-1-ium-3-carbonitrile?
4,6-dimethyl-2-(naphthalen-1-ylamino)pyridin-1-ium-3-carbonitrile has a molecular weight of 274.35 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-(naphthalen-1-ylamino)pyridin-1-ium-3-carbonitrile is sourced from PubChem (CID 3269661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).