1-[(E)-4-(4-carbamoylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-carboxamide

C16H18N4O2+2 — CID 129010817

IUPAC1-[(E)-4-(4-carbamoylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-carboxamide
SMILESNC(=O)c1cc[n+](C/C=C/C[n+]2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C16H16N4O2/c17-15(21)13-3-9-19(10-4-13)7-1-2-8-20-11-5-14(6-12-20)16(18)22/h1-6,9-12H,7-8H2,(H2-2,17,18,21,22)/p+2/b2-1+
InChIKeyZDQTZMIZZREOQO-OWOJBTEDSA-P
MW298.35 g/mol
LogP-0.28
Rot. Bonds6

About 1-[(E)-4-(4-carbamoylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-carboxamide

1-[(E)-4-(4-carbamoylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-carboxamide (PubChem CID 129010817) has the molecular formula C16H18N4O2+2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 1-[(E)-4-(4-carbamoylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-4-(4-carbamoylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-carboxamide
PubChem CID129010817
Molecular FormulaC16H18N4O2+2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name1-[(E)-4-(4-carbamoylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-carboxamide
SMILESNC(=O)c1cc[n+](C/C=C/C[n+]2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C16H16N4O2/c17-15(21)13-3-9-19(10-4-13)7-1-2-8-20-11-5-14(6-12-20)16(18)22/h1-6,9-12H,7-8H2,(H2-2,17,18,21,22)/p+2/b2-1+
InChIKeyZDQTZMIZZREOQO-OWOJBTEDSA-P
XLogP-0.28
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
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-[(E)-4-(4-carbamoylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-carboxamide?
The IUPAC name of 1-[(E)-4-(4-carbamoylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-carboxamide (CID 129010817) is 1-[(E)-4-(4-carbamoylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(E)-4-(4-carbamoylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(E)-4-(4-carbamoylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-carboxamide is NC(=O)c1cc[n+](C/C=C/C[n+]2ccc(C(N)=O)cc2)cc1.
What is the InChIKey of 1-[(E)-4-(4-carbamoylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-carboxamide?
The InChIKey is ZDQTZMIZZREOQO-OWOJBTEDSA-P. The full InChI is InChI=1S/C16H16N4O2/c17-15(21)13-3-9-19(10-4-13)7-1-2-8-20-11-5-14(6-12-20)16(18)22/h1-6,9-12H,7-8H2,(H2-2,17,18,21,22)/p+2/b2-1+.
What are the key properties of 1-[(E)-4-(4-carbamoylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-carboxamide?
1-[(E)-4-(4-carbamoylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-carboxamide has a molecular weight of 298.35 g/mol, XLogP of -0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-(4-carbamoylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-carboxamide is sourced from PubChem (CID 129010817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).