ethane;methyl 1-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-oxoethyl]pyridin-1-ium-3-carboxylate

C17H23N2O3+ — CID 143578490

IUPACethane;methyl 1-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-oxoethyl]pyridin-1-ium-3-carboxylate
SMILESC=C/C=C(\C=C)NC(=O)C[n+]1cccc(C(=O)OC)c1.CC
InChIInChI=1S/C15H16N2O3.C2H6/c1-4-7-13(5-2)16-14(18)11-17-9-6-8-12(10-17)15(19)20-3;1-2/h4-10H,1-2,11H2,3H3;1-2H3/p+1/b13-7+;
InChIKeyFKZLJZGNQITVTA-FTPOTTDRSA-O
MW303.38 g/mol
LogP2.16
Rot. Bonds6

About ethane;methyl 1-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-oxoethyl]pyridin-1-ium-3-carboxylate

ethane;methyl 1-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-oxoethyl]pyridin-1-ium-3-carboxylate (PubChem CID 143578490) has the molecular formula C17H23N2O3+ and a molecular weight of 303.38 g/mol. Its IUPAC name is ethane;methyl 1-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-oxoethyl]pyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 1-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-oxoethyl]pyridin-1-ium-3-carboxylate
PubChem CID143578490
Molecular FormulaC17H23N2O3+
Molecular Weight303.38 g/mol
Exact Mass303.17
IUPAC Nameethane;methyl 1-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-oxoethyl]pyridin-1-ium-3-carboxylate
SMILESC=C/C=C(\C=C)NC(=O)C[n+]1cccc(C(=O)OC)c1.CC
InChIInChI=1S/C15H16N2O3.C2H6/c1-4-7-13(5-2)16-14(18)11-17-9-6-8-12(10-17)15(19)20-3;1-2/h4-10H,1-2,11H2,3H3;1-2H3/p+1/b13-7+;
InChIKeyFKZLJZGNQITVTA-FTPOTTDRSA-O
XLogP2.16
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethane;methyl 1-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-oxoethyl]pyridin-1-ium-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-methylpyridin-1-ium-3-carboxylate chloride
CID 3084022
methyl 1-methylpyridin-1-ium-3-carboxylate bromide
CID 117061302
dimethyl 2-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 8854240
methyl 1-(trideuteriomethyl)pyridin-1-ium-3-carboxylate
CID 14653361
methyl 1-[5-(2-amino-2-oxoethyl)sulfonylpentyl]pyridin-1-ium-3-carboxylate bromide
CID 134822285
methyl 4-[[3-(benzylcarbamoyl)pyridin-1-ium-1-yl]methyl]benzoate
CID 4041208
3-amino-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxybenzamide
CID 143870185
N-(3-acetylphenyl)-2-(3-acetylpyridin-1-ium-1-yl)acetamide
CID 8831132
bis(ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate) ditetrafluoroborate
CID 139195770
2-(3-acetylpyridin-1-ium-1-yl)-N-(3-methoxyphenyl)acetamide
CID 8831164
bis(ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate);bis(trifluoromethanesulfonate)
CID 139195771
ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-3-[4-(trifluoromethoxy)phenyl]benzamide
CID 142392043

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 1-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-oxoethyl]pyridin-1-ium-3-carboxylate?
The IUPAC name of ethane;methyl 1-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-oxoethyl]pyridin-1-ium-3-carboxylate (CID 143578490) is ethane;methyl 1-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-oxoethyl]pyridin-1-ium-3-carboxylate.
What is the SMILES notation for ethane;methyl 1-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-oxoethyl]pyridin-1-ium-3-carboxylate?
The canonical SMILES for ethane;methyl 1-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-oxoethyl]pyridin-1-ium-3-carboxylate is C=C/C=C(\C=C)NC(=O)C[n+]1cccc(C(=O)OC)c1.CC.
What is the InChIKey of ethane;methyl 1-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-oxoethyl]pyridin-1-ium-3-carboxylate?
The InChIKey is FKZLJZGNQITVTA-FTPOTTDRSA-O. The full InChI is InChI=1S/C15H16N2O3.C2H6/c1-4-7-13(5-2)16-14(18)11-17-9-6-8-12(10-17)15(19)20-3;1-2/h4-10H,1-2,11H2,3H3;1-2H3/p+1/b13-7+;.
What are the key properties of ethane;methyl 1-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-oxoethyl]pyridin-1-ium-3-carboxylate?
ethane;methyl 1-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-oxoethyl]pyridin-1-ium-3-carboxylate has a molecular weight of 303.38 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 1-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-oxoethyl]pyridin-1-ium-3-carboxylate is sourced from PubChem (CID 143578490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).