2-azaniumyl-3-[2-(chloromethyl)-4-pyridinyl]-3-hydroxypropanoate;2-(chloromethyl)-4-methylpyridine;2-(chloromethyl)pyridine-4-carbaldehyde;3-[2-(chloromethyl)-4-pyridinyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-hydroxy-2,4-dimethylpyridin-1-ium;(4-methyl-2-pyridinyl)methanol;(4-methyl-2-pyridinyl)methyl acetate

C60H74Cl4N9O13+ — CID 158996847

IUPAC2-azaniumyl-3-[2-(chloromethyl)-4-pyridinyl]-3-hydroxypropanoate;2-(chloromethyl)-4-methylpyridine;2-(chloromethyl)pyridine-4-carbaldehyde;3-[2-(chloromethyl)-4-pyridinyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-hydroxy-2,4-dimethylpyridin-1-ium;(4-methyl-2-pyridinyl)methanol;(4-methyl-2-pyridinyl)methyl acetate
SMILESCC(=O)OCc1cc(C)ccn1.CC(C)(C)OC(=O)NC(C(=O)O)C(O)c1ccnc(CCl)c1.Cc1cc[n+](O)c(C)c1.Cc1ccnc(CCl)c1.Cc1ccnc(CO)c1.O=Cc1ccnc(CCl)c1.[NH3+]C(C(=O)[O-])C(O)c1ccnc(CCl)c1
InChIInChI=1S/C14H19ClN2O5.C9H11ClN2O3.C9H11NO2.C7H6ClNO.C7H8ClN.C7H10NO.C7H9NO/c1-14(2,3)22-13(21)17-10(12(19)20)11(18)8-4-5-16-9(6-8)7-15;10-4-6-3-5(1-2-12-6)8(13)7(11)9(14)15;1-7-3-4-10-9(5-7)6-12-8(2)11;8-4-7-3-6(5-10)1-2-9-7;1-6-2-3-9-7(4-6)5-8;1-6-3-4-8(9)7(2)5-6;1-6-2-3-8-7(4-6)5-9/h4-6,10-11,18H,7H2,1-3H3,(H,17,21)(H,19,20);1-3,7-8,13H,4,11H2,(H,14,15);3-5H,6H2,1-2H3;1-3,5H,4H2;2-4H,5H2,1H3;3-5,9H,1-2H3;2-4,9H,5H2,1H3/q;;;;;+1;
InChIKeyFNLCMJCGNCYQKE-UHFFFAOYSA-N
MW1271.11 g/mol
LogP6.97
Rot. Bonds15

About 2-azaniumyl-3-[2-(chloromethyl)-4-pyridinyl]-3-hydroxypropanoate;2-(chloromethyl)-4-methylpyridine;2-(chloromethyl)pyridine-4-carbaldehyde;3-[2-(chloromethyl)-4-pyridinyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-hydroxy-2,4-dimethylpyridin-1-ium;(4-methyl-2-pyridinyl)methanol;(4-methyl-2-pyridinyl)methyl acetate

2-azaniumyl-3-[2-(chloromethyl)-4-pyridinyl]-3-hydroxypropanoate;2-(chloromethyl)-4-methylpyridine;2-(chloromethyl)pyridine-4-carbaldehyde;3-[2-(chloromethyl)-4-pyridinyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-hydroxy-2,4-dimethylpyridin-1-ium;(4-methyl-2-pyridinyl)methanol;(4-methyl-2-pyridinyl)methyl acetate (PubChem CID 158996847) has the molecular formula C60H74Cl4N9O13+ and a molecular weight of 1271.11 g/mol. Its IUPAC name is 2-azaniumyl-3-[2-(chloromethyl)-4-pyridinyl]-3-hydroxypropanoate;2-(chloromethyl)-4-methylpyridine;2-(chloromethyl)pyridine-4-carbaldehyde;3-[2-(chloromethyl)-4-pyridinyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-hydroxy-2,4-dimethylpyridin-1-ium;(4-methyl-2-pyridinyl)methanol;(4-methyl-2-pyridinyl)methyl acetate.

Molecular Properties

Compound Name2-azaniumyl-3-[2-(chloromethyl)-4-pyridinyl]-3-hydroxypropanoate;2-(chloromethyl)-4-methylpyridine;2-(chloromethyl)pyridine-4-carbaldehyde;3-[2-(chloromethyl)-4-pyridinyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-hydroxy-2,4-dimethylpyridin-1-ium;(4-methyl-2-pyridinyl)methanol;(4-methyl-2-pyridinyl)methyl acetate
PubChem CID158996847
Molecular FormulaC60H74Cl4N9O13+
Molecular Weight1271.11 g/mol
Exact Mass1268.42
IUPAC Name2-azaniumyl-3-[2-(chloromethyl)-4-pyridinyl]-3-hydroxypropanoate;2-(chloromethyl)-4-methylpyridine;2-(chloromethyl)pyridine-4-carbaldehyde;3-[2-(chloromethyl)-4-pyridinyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-hydroxy-2,4-dimethylpyridin-1-ium;(4-methyl-2-pyridinyl)methanol;(4-methyl-2-pyridinyl)methyl acetate
SMILESCC(=O)OCc1cc(C)ccn1.CC(C)(C)OC(=O)NC(C(=O)O)C(O)c1ccnc(CCl)c1.Cc1cc[n+](O)c(C)c1.Cc1ccnc(CCl)c1.Cc1ccnc(CO)c1.O=Cc1ccnc(CCl)c1.[NH3+]C(C(=O)[O-])C(O)c1ccnc(CCl)c1
InChIInChI=1S/C14H19ClN2O5.C9H11ClN2O3.C9H11NO2.C7H6ClNO.C7H8ClN.C7H10NO.C7H9NO/c1-14(2,3)22-13(21)17-10(12(19)20)11(18)8-4-5-16-9(6-8)7-15;10-4-6-3-5(1-2-12-6)8(13)7(11)9(14)15;1-7-3-4-10-9(5-7)6-12-8(2)11;8-4-7-3-6(5-10)1-2-9-7;1-6-2-3-9-7(4-6)5-8;1-6-3-4-8(9)7(2)5-6;1-6-2-3-8-7(4-6)5-9/h4-6,10-11,18H,7H2,1-3H3,(H,17,21)(H,19,20);1-3,7-8,13H,4,11H2,(H,14,15);3-5H,6H2,1-2H3;1-3,5H,4H2;2-4H,5H2,1H3;3-5,9H,1-2H3;2-4,9H,5H2,1H3/q;;;;;+1;
InChIKeyFNLCMJCGNCYQKE-UHFFFAOYSA-N
XLogP6.97
TPSA348.91 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001271.11
LogP ≤ 56.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-azaniumyl-3-[2-(chloromethyl)-4-pyridinyl]-3-hydroxypropanoate;2-(chloromethyl)-4-methylpyridine;2-(chloromethyl)pyridine-4-carbaldehyde;3-[2-(chloromethyl)-4-pyridinyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-hydroxy-2,4-dimethylpyridin-1-ium;(4-methyl-2-pyridinyl)methanol;(4-methyl-2-pyridinyl)methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-azaniumyl-3-[2-(chloromethyl)-4-pyridinyl]-3-hydroxypropanoate;2-(chloromethyl)-4-methylpyridine;2-(chloromethyl)pyridine-4-carbaldehyde;3-[2-(chloromethyl)-4-pyridinyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-hydroxy-2,4-dimethylpyridin-1-ium;(4-methyl-2-pyridinyl)methanol;(4-methyl-2-pyridinyl)methyl acetate?
The IUPAC name of 2-azaniumyl-3-[2-(chloromethyl)-4-pyridinyl]-3-hydroxypropanoate;2-(chloromethyl)-4-methylpyridine;2-(chloromethyl)pyridine-4-carbaldehyde;3-[2-(chloromethyl)-4-pyridinyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-hydroxy-2,4-dimethylpyridin-1-ium;(4-methyl-2-pyridinyl)methanol;(4-methyl-2-pyridinyl)methyl acetate (CID 158996847) is 2-azaniumyl-3-[2-(chloromethyl)-4-pyridinyl]-3-hydroxypropanoate;2-(chloromethyl)-4-methylpyridine;2-(chloromethyl)pyridine-4-carbaldehyde;3-[2-(chloromethyl)-4-pyridinyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-hydroxy-2,4-dimethylpyridin-1-ium;(4-methyl-2-pyridinyl)methanol;(4-methyl-2-pyridinyl)methyl acetate.
What is the SMILES notation for 2-azaniumyl-3-[2-(chloromethyl)-4-pyridinyl]-3-hydroxypropanoate;2-(chloromethyl)-4-methylpyridine;2-(chloromethyl)pyridine-4-carbaldehyde;3-[2-(chloromethyl)-4-pyridinyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-hydroxy-2,4-dimethylpyridin-1-ium;(4-methyl-2-pyridinyl)methanol;(4-methyl-2-pyridinyl)methyl acetate?
The canonical SMILES for 2-azaniumyl-3-[2-(chloromethyl)-4-pyridinyl]-3-hydroxypropanoate;2-(chloromethyl)-4-methylpyridine;2-(chloromethyl)pyridine-4-carbaldehyde;3-[2-(chloromethyl)-4-pyridinyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-hydroxy-2,4-dimethylpyridin-1-ium;(4-methyl-2-pyridinyl)methanol;(4-methyl-2-pyridinyl)methyl acetate is CC(=O)OCc1cc(C)ccn1.CC(C)(C)OC(=O)NC(C(=O)O)C(O)c1ccnc(CCl)c1.Cc1cc[n+](O)c(C)c1.Cc1ccnc(CCl)c1.Cc1ccnc(CO)c1.O=Cc1ccnc(CCl)c1.[NH3+]C(C(=O)[O-])C(O)c1ccnc(CCl)c1.
What is the InChIKey of 2-azaniumyl-3-[2-(chloromethyl)-4-pyridinyl]-3-hydroxypropanoate;2-(chloromethyl)-4-methylpyridine;2-(chloromethyl)pyridine-4-carbaldehyde;3-[2-(chloromethyl)-4-pyridinyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-hydroxy-2,4-dimethylpyridin-1-ium;(4-methyl-2-pyridinyl)methanol;(4-methyl-2-pyridinyl)methyl acetate?
The InChIKey is FNLCMJCGNCYQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O5.C9H11ClN2O3.C9H11NO2.C7H6ClNO.C7H8ClN.C7H10NO.C7H9NO/c1-14(2,3)22-13(21)17-10(12(19)20)11(18)8-4-5-16-9(6-8)7-15;10-4-6-3-5(1-2-12-6)8(13)7(11)9(14)15;1-7-3-4-10-9(5-7)6-12-8(2)11;8-4-7-3-6(5-10)1-2-9-7;1-6-2-3-9-7(4-6)5-8;1-6-3-4-8(9)7(2)5-6;1-6-2-3-8-7(4-6)5-9/h4-6,10-11,18H,7H2,1-3H3,(H,17,21)(H,19,20);1-3,7-8,13H,4,11H2,(H,14,15);3-5H,6H2,1-2H3;1-3,5H,4H2;2-4H,5H2,1H3;3-5,9H,1-2H3;2-4,9H,5H2,1H3/q;;;;;+1;.
What are the key properties of 2-azaniumyl-3-[2-(chloromethyl)-4-pyridinyl]-3-hydroxypropanoate;2-(chloromethyl)-4-methylpyridine;2-(chloromethyl)pyridine-4-carbaldehyde;3-[2-(chloromethyl)-4-pyridinyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-hydroxy-2,4-dimethylpyridin-1-ium;(4-methyl-2-pyridinyl)methanol;(4-methyl-2-pyridinyl)methyl acetate?
2-azaniumyl-3-[2-(chloromethyl)-4-pyridinyl]-3-hydroxypropanoate;2-(chloromethyl)-4-methylpyridine;2-(chloromethyl)pyridine-4-carbaldehyde;3-[2-(chloromethyl)-4-pyridinyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-hydroxy-2,4-dimethylpyridin-1-ium;(4-methyl-2-pyridinyl)methanol;(4-methyl-2-pyridinyl)methyl acetate has a molecular weight of 1271.11 g/mol, XLogP of 6.97, 15 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumyl-3-[2-(chloromethyl)-4-pyridinyl]-3-hydroxypropanoate;2-(chloromethyl)-4-methylpyridine;2-(chloromethyl)pyridine-4-carbaldehyde;3-[2-(chloromethyl)-4-pyridinyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-hydroxy-2,4-dimethylpyridin-1-ium;(4-methyl-2-pyridinyl)methanol;(4-methyl-2-pyridinyl)methyl acetate is sourced from PubChem (CID 158996847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).