1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]pyridin-1-ium-4-carboxamide chloride

C14H18ClN3O2 — CID 16681886

IUPAC1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]pyridin-1-ium-4-carboxamide chloride
SMILESC=CCN(CC=C)C(=O)C[n+]1ccc(C(N)=O)cc1.[Cl-]
InChIInChI=1S/C14H17N3O2.ClH/c1-3-7-17(8-4-2)13(18)11-16-9-5-12(6-10-16)14(15)19;/h3-6,9-10H,1-2,7-8,11H2,(H-,15,19);1H
InChIKeyYNQHRXNNNUNTDB-UHFFFAOYSA-N
MW295.77 g/mol
LogP-2.72
Rot. Bonds7

About 1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]pyridin-1-ium-4-carboxamide chloride

1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]pyridin-1-ium-4-carboxamide chloride (PubChem CID 16681886) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is 1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]pyridin-1-ium-4-carboxamide chloride.

Molecular Properties

Compound Name1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]pyridin-1-ium-4-carboxamide chloride
PubChem CID16681886
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Name1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]pyridin-1-ium-4-carboxamide chloride
SMILESC=CCN(CC=C)C(=O)C[n+]1ccc(C(N)=O)cc1.[Cl-]
InChIInChI=1S/C14H17N3O2.ClH/c1-3-7-17(8-4-2)13(18)11-16-9-5-12(6-10-16)14(15)19;/h3-6,9-10H,1-2,7-8,11H2,(H-,15,19);1H
InChIKeyYNQHRXNNNUNTDB-UHFFFAOYSA-N
XLogP-2.72
TPSA67.28 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 5-2.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]pyridin-1-ium-4-carboxamide chloride?
The IUPAC name of 1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]pyridin-1-ium-4-carboxamide chloride (CID 16681886) is 1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]pyridin-1-ium-4-carboxamide chloride.
What is the SMILES notation for 1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]pyridin-1-ium-4-carboxamide chloride?
The canonical SMILES for 1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]pyridin-1-ium-4-carboxamide chloride is C=CCN(CC=C)C(=O)C[n+]1ccc(C(N)=O)cc1.[Cl-].
What is the InChIKey of 1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]pyridin-1-ium-4-carboxamide chloride?
The InChIKey is YNQHRXNNNUNTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2.ClH/c1-3-7-17(8-4-2)13(18)11-16-9-5-12(6-10-16)14(15)19;/h3-6,9-10H,1-2,7-8,11H2,(H-,15,19);1H.
What are the key properties of 1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]pyridin-1-ium-4-carboxamide chloride?
1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]pyridin-1-ium-4-carboxamide chloride has a molecular weight of 295.77 g/mol, XLogP of -2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]pyridin-1-ium-4-carboxamide chloride is sourced from PubChem (CID 16681886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).