1-[[[1-[(2Z,4Z)-2-chlorohepta-2,4,6-trien-3-yl]-2-oxocyclohexyl]-methylamino]methoxymethyl]pyridin-1-ium-3-carboxylic acid;chloromethane

C23H31Cl2N2O4+ — CID 166087080

IUPAC1-[[[1-[(2Z,4Z)-2-chlorohepta-2,4,6-trien-3-yl]-2-oxocyclohexyl]-methylamino]methoxymethyl]pyridin-1-ium-3-carboxylic acid;chloromethane
SMILESC=C/C=C\C(=C(/C)Cl)C1(N(C)COC[n+]2cccc(C(=O)O)c2)CCCCC1=O.CCl
InChIInChI=1S/C22H27ClN2O4.CH3Cl/c1-4-5-10-19(17(2)23)22(12-7-6-11-20(22)26)24(3)15-29-16-25-13-8-9-18(14-25)21(27)28;1-2/h4-5,8-10,13-14H,1,6-7,11-12,15-16H2,2-3H3;1H3/p+1/b10-5-,19-17-;
InChIKeyJBPLNDKZVXKSBE-BHLQXGOLSA-O
MW470.42 g/mol
LogP4.53
Rot. Bonds9

About 1-[[[1-[(2Z,4Z)-2-chlorohepta-2,4,6-trien-3-yl]-2-oxocyclohexyl]-methylamino]methoxymethyl]pyridin-1-ium-3-carboxylic acid;chloromethane

1-[[[1-[(2Z,4Z)-2-chlorohepta-2,4,6-trien-3-yl]-2-oxocyclohexyl]-methylamino]methoxymethyl]pyridin-1-ium-3-carboxylic acid;chloromethane (PubChem CID 166087080) has the molecular formula C23H31Cl2N2O4+ and a molecular weight of 470.42 g/mol. Its IUPAC name is 1-[[[1-[(2Z,4Z)-2-chlorohepta-2,4,6-trien-3-yl]-2-oxocyclohexyl]-methylamino]methoxymethyl]pyridin-1-ium-3-carboxylic acid;chloromethane.

Molecular Properties

Compound Name1-[[[1-[(2Z,4Z)-2-chlorohepta-2,4,6-trien-3-yl]-2-oxocyclohexyl]-methylamino]methoxymethyl]pyridin-1-ium-3-carboxylic acid;chloromethane
PubChem CID166087080
Molecular FormulaC23H31Cl2N2O4+
Molecular Weight470.42 g/mol
Exact Mass469.17
IUPAC Name1-[[[1-[(2Z,4Z)-2-chlorohepta-2,4,6-trien-3-yl]-2-oxocyclohexyl]-methylamino]methoxymethyl]pyridin-1-ium-3-carboxylic acid;chloromethane
SMILESC=C/C=C\C(=C(/C)Cl)C1(N(C)COC[n+]2cccc(C(=O)O)c2)CCCCC1=O.CCl
InChIInChI=1S/C22H27ClN2O4.CH3Cl/c1-4-5-10-19(17(2)23)22(12-7-6-11-20(22)26)24(3)15-29-16-25-13-8-9-18(14-25)21(27)28;1-2/h4-5,8-10,13-14H,1,6-7,11-12,15-16H2,2-3H3;1H3/p+1/b10-5-,19-17-;
InChIKeyJBPLNDKZVXKSBE-BHLQXGOLSA-O
XLogP4.53
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.42
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[[[1-[(2Z,4Z)-2-chlorohepta-2,4,6-trien-3-yl]-2-oxocyclohexyl]-methylamino]methoxymethyl]pyridin-1-ium-3-carboxylic acid;chloromethane with MolForge

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Related Compounds

2-Acetyl-3-pyridinecarboxylic acid
CID 10176278
3-Carboxy-1-(1-phenyl-vinyl)-pyridinium
CID 15446350
2-Benzoylnicotinic acid
CID 824599
3-(Ethoxycarbonyl)-1-(2-oxo-2-phenylethyl)pyridin-1-ium bromide
CID 2841371
1-[2-(4-Biphenylyl)-1-methyl-2-oxoethyl]-3-(ethoxycarbonyl)pyridinium bromide
CID 2847117
1-(1-Phenylethenyl)pyridin-1-ium-3-carboxylic acid
CID 766957
1-Benzyl-3-carboxypyridinium
CID 85231
1-Benzyl-3-carboxypyridinium chloride
CID 85332
Pyridinium, 1,1'-(4,4'-biphenylenebis(carbonylmethylene))bis(3-carboxy-, dibromide
CID 212634
2-Acetylpyridine-3-carboxylic acid hydrochloride
CID 67895740
Pyridinium, 3-(methoxycarbonyl)-1-(2-oxo-2-phenylethyl)-, bromide
CID 9927723
Methyl 1-benzylpyridin-1-ium-3-carboxylate chloride
CID 24183055

Frequently Asked Questions

What is the IUPAC name of 1-[[[1-[(2Z,4Z)-2-chlorohepta-2,4,6-trien-3-yl]-2-oxocyclohexyl]-methylamino]methoxymethyl]pyridin-1-ium-3-carboxylic acid;chloromethane?
The IUPAC name of 1-[[[1-[(2Z,4Z)-2-chlorohepta-2,4,6-trien-3-yl]-2-oxocyclohexyl]-methylamino]methoxymethyl]pyridin-1-ium-3-carboxylic acid;chloromethane (CID 166087080) is 1-[[[1-[(2Z,4Z)-2-chlorohepta-2,4,6-trien-3-yl]-2-oxocyclohexyl]-methylamino]methoxymethyl]pyridin-1-ium-3-carboxylic acid;chloromethane.
What is the SMILES notation for 1-[[[1-[(2Z,4Z)-2-chlorohepta-2,4,6-trien-3-yl]-2-oxocyclohexyl]-methylamino]methoxymethyl]pyridin-1-ium-3-carboxylic acid;chloromethane?
The canonical SMILES for 1-[[[1-[(2Z,4Z)-2-chlorohepta-2,4,6-trien-3-yl]-2-oxocyclohexyl]-methylamino]methoxymethyl]pyridin-1-ium-3-carboxylic acid;chloromethane is C=C/C=C\C(=C(/C)Cl)C1(N(C)COC[n+]2cccc(C(=O)O)c2)CCCCC1=O.CCl.
What is the InChIKey of 1-[[[1-[(2Z,4Z)-2-chlorohepta-2,4,6-trien-3-yl]-2-oxocyclohexyl]-methylamino]methoxymethyl]pyridin-1-ium-3-carboxylic acid;chloromethane?
The InChIKey is JBPLNDKZVXKSBE-BHLQXGOLSA-O. The full InChI is InChI=1S/C22H27ClN2O4.CH3Cl/c1-4-5-10-19(17(2)23)22(12-7-6-11-20(22)26)24(3)15-29-16-25-13-8-9-18(14-25)21(27)28;1-2/h4-5,8-10,13-14H,1,6-7,11-12,15-16H2,2-3H3;1H3/p+1/b10-5-,19-17-;.
What are the key properties of 1-[[[1-[(2Z,4Z)-2-chlorohepta-2,4,6-trien-3-yl]-2-oxocyclohexyl]-methylamino]methoxymethyl]pyridin-1-ium-3-carboxylic acid;chloromethane?
1-[[[1-[(2Z,4Z)-2-chlorohepta-2,4,6-trien-3-yl]-2-oxocyclohexyl]-methylamino]methoxymethyl]pyridin-1-ium-3-carboxylic acid;chloromethane has a molecular weight of 470.42 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[1-[(2Z,4Z)-2-chlorohepta-2,4,6-trien-3-yl]-2-oxocyclohexyl]-methylamino]methoxymethyl]pyridin-1-ium-3-carboxylic acid;chloromethane is sourced from PubChem (CID 166087080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).