N,N-dimethyl-2-phenyl-1-pyridin-1-ium-1-ylethenamine chloride

C15H17ClN2 — CID 67760286

IUPACN,N-dimethyl-2-phenyl-1-pyridin-1-ium-1-ylethenamine chloride
SMILESCN(C)C(=Cc1ccccc1)[n+]1ccccc1.[Cl-]
InChIInChI=1S/C15H17N2.ClH/c1-16(2)15(17-11-7-4-8-12-17)13-14-9-5-3-6-10-14;/h3-13H,1-2H3;1H/q+1;/p-1
InChIKeyKLCVQMYNTJANRX-UHFFFAOYSA-M
MW260.77 g/mol
LogP-0.50
Rot. Bonds3

About N,N-dimethyl-2-phenyl-1-pyridin-1-ium-1-ylethenamine chloride

N,N-dimethyl-2-phenyl-1-pyridin-1-ium-1-ylethenamine chloride (PubChem CID 67760286) has the molecular formula C15H17ClN2 and a molecular weight of 260.77 g/mol. Its IUPAC name is N,N-dimethyl-2-phenyl-1-pyridin-1-ium-1-ylethenamine chloride.

Molecular Properties

Compound NameN,N-dimethyl-2-phenyl-1-pyridin-1-ium-1-ylethenamine chloride
PubChem CID67760286
Molecular FormulaC15H17ClN2
Molecular Weight260.77 g/mol
Exact Mass260.11
IUPAC NameN,N-dimethyl-2-phenyl-1-pyridin-1-ium-1-ylethenamine chloride
SMILESCN(C)C(=Cc1ccccc1)[n+]1ccccc1.[Cl-]
InChIInChI=1S/C15H17N2.ClH/c1-16(2)15(17-11-7-4-8-12-17)13-14-9-5-3-6-10-14;/h3-13H,1-2H3;1H/q+1;/p-1
InChIKeyKLCVQMYNTJANRX-UHFFFAOYSA-M
XLogP-0.50
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.77
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 N,N-dimethyl-2-phenyl-1-pyridin-1-ium-1-ylethenamine chloride?
The IUPAC name of N,N-dimethyl-2-phenyl-1-pyridin-1-ium-1-ylethenamine chloride (CID 67760286) is N,N-dimethyl-2-phenyl-1-pyridin-1-ium-1-ylethenamine chloride.
What is the SMILES notation for N,N-dimethyl-2-phenyl-1-pyridin-1-ium-1-ylethenamine chloride?
The canonical SMILES for N,N-dimethyl-2-phenyl-1-pyridin-1-ium-1-ylethenamine chloride is CN(C)C(=Cc1ccccc1)[n+]1ccccc1.[Cl-].
What is the InChIKey of N,N-dimethyl-2-phenyl-1-pyridin-1-ium-1-ylethenamine chloride?
The InChIKey is KLCVQMYNTJANRX-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H17N2.ClH/c1-16(2)15(17-11-7-4-8-12-17)13-14-9-5-3-6-10-14;/h3-13H,1-2H3;1H/q+1;/p-1.
What are the key properties of N,N-dimethyl-2-phenyl-1-pyridin-1-ium-1-ylethenamine chloride?
N,N-dimethyl-2-phenyl-1-pyridin-1-ium-1-ylethenamine chloride has a molecular weight of 260.77 g/mol, XLogP of -0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-phenyl-1-pyridin-1-ium-1-ylethenamine chloride is sourced from PubChem (CID 67760286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).