[4-(dimethylamino)pyridin-1-ium-1-yl]-naphthalen-1-ylmethanone chloride

C18H17ClN2O — CID 10757535

IUPAC[4-(dimethylamino)pyridin-1-ium-1-yl]-naphthalen-1-ylmethanone chloride
SMILESCN(C)c1cc[n+](C(=O)c2cccc3ccccc23)cc1.[Cl-]
InChIInChI=1S/C18H17N2O.ClH/c1-19(2)15-10-12-20(13-11-15)18(21)17-9-5-7-14-6-3-4-8-16(14)17;/h3-13H,1-2H3;1H/q+1;/p-1
InChIKeyAEIMSORZMHWVTH-UHFFFAOYSA-M
MW312.80 g/mol
LogP-0.11
Rot. Bonds2

About [4-(dimethylamino)pyridin-1-ium-1-yl]-naphthalen-1-ylmethanone chloride

[4-(dimethylamino)pyridin-1-ium-1-yl]-naphthalen-1-ylmethanone chloride (PubChem CID 10757535) has the molecular formula C18H17ClN2O and a molecular weight of 312.80 g/mol. Its IUPAC name is [4-(dimethylamino)pyridin-1-ium-1-yl]-naphthalen-1-ylmethanone chloride.

Molecular Properties

Compound Name[4-(dimethylamino)pyridin-1-ium-1-yl]-naphthalen-1-ylmethanone chloride
PubChem CID10757535
Molecular FormulaC18H17ClN2O
Molecular Weight312.80 g/mol
Exact Mass312.10
IUPAC Name[4-(dimethylamino)pyridin-1-ium-1-yl]-naphthalen-1-ylmethanone chloride
SMILESCN(C)c1cc[n+](C(=O)c2cccc3ccccc23)cc1.[Cl-]
InChIInChI=1S/C18H17N2O.ClH/c1-19(2)15-10-12-20(13-11-15)18(21)17-9-5-7-14-6-3-4-8-16(14)17;/h3-13H,1-2H3;1H/q+1;/p-1
InChIKeyAEIMSORZMHWVTH-UHFFFAOYSA-M
XLogP-0.11
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)pyridin-1-ium-1-yl]-naphthalen-1-ylmethanone chloride?
The IUPAC name of [4-(dimethylamino)pyridin-1-ium-1-yl]-naphthalen-1-ylmethanone chloride (CID 10757535) is [4-(dimethylamino)pyridin-1-ium-1-yl]-naphthalen-1-ylmethanone chloride.
What is the SMILES notation for [4-(dimethylamino)pyridin-1-ium-1-yl]-naphthalen-1-ylmethanone chloride?
The canonical SMILES for [4-(dimethylamino)pyridin-1-ium-1-yl]-naphthalen-1-ylmethanone chloride is CN(C)c1cc[n+](C(=O)c2cccc3ccccc23)cc1.[Cl-].
What is the InChIKey of [4-(dimethylamino)pyridin-1-ium-1-yl]-naphthalen-1-ylmethanone chloride?
The InChIKey is AEIMSORZMHWVTH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17N2O.ClH/c1-19(2)15-10-12-20(13-11-15)18(21)17-9-5-7-14-6-3-4-8-16(14)17;/h3-13H,1-2H3;1H/q+1;/p-1.
What are the key properties of [4-(dimethylamino)pyridin-1-ium-1-yl]-naphthalen-1-ylmethanone chloride?
[4-(dimethylamino)pyridin-1-ium-1-yl]-naphthalen-1-ylmethanone chloride has a molecular weight of 312.80 g/mol, XLogP of -0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)pyridin-1-ium-1-yl]-naphthalen-1-ylmethanone chloride is sourced from PubChem (CID 10757535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).