(Z)-but-2-enedioic acid;N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboximidoyl chloride

C18H24ClN3O7 — CID 87879747

IUPAC(Z)-but-2-enedioic acid;N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboximidoyl chloride
SMILESO=C(O)/C=C\C(=O)O.[O-][n+]1cccc(C(Cl)=NOCC(O)CN2CCCCC2)c1
InChIInChI=1S/C14H20ClN3O3.C4H4O4/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17;5-3(6)1-2-4(7)8/h4-5,8-9,13,19H,1-3,6-7,10-11H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyOHUSJUJCPWMZKR-BTJKTKAUSA-N
MW429.86 g/mol
LogP0.80
Rot. Bonds8

About (Z)-but-2-enedioic acid;N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboximidoyl chloride

(Z)-but-2-enedioic acid;N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboximidoyl chloride (PubChem CID 87879747) has the molecular formula C18H24ClN3O7 and a molecular weight of 429.86 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboximidoyl chloride.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboximidoyl chloride
PubChem CID87879747
Molecular FormulaC18H24ClN3O7
Molecular Weight429.86 g/mol
Exact Mass429.13
IUPAC Name(Z)-but-2-enedioic acid;N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboximidoyl chloride
SMILESO=C(O)/C=C\C(=O)O.[O-][n+]1cccc(C(Cl)=NOCC(O)CN2CCCCC2)c1
InChIInChI=1S/C14H20ClN3O3.C4H4O4/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17;5-3(6)1-2-4(7)8/h4-5,8-9,13,19H,1-3,6-7,10-11H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyOHUSJUJCPWMZKR-BTJKTKAUSA-N
XLogP0.80
TPSA146.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride;dihydrochloride
CID 87879749
but-2-enedioic acid;(3Z)-N-(2-hydroxy-3-piperidin-1-ylpropoxy)pyridine-3-carboximidoyl chloride
CID 87925320
N-chloro-N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboxamide
CID 175411296
(3Z)-N-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride;(3Z)-N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboximidoyl chloride;(3Z)-N-(2-hydroxy-3-piperidin-1-ylpropoxy)pyridine-3-carboximidoyl chloride;5-(piperidin-1-ylmethyl)-3-pyridin-3-yl-5,6-dihydro-2H-1,2,4-oxadiazine
CID 172920121
1-hydroxy-N'-(2-hydroxy-3-piperidin-1-ylpropoxy)pyridin-1-ium-3-carboximidamide
CID 164938287
N-(2-hydroxy-3-piperidin-1-ylpropoxy)-3-phenylprop-2-enimidoyl chloride
CID 73432834
(2Z)-N-(2-hydroxy-3-piperidin-1-ylpropoxy)thiophene-2-carboximidoyl chloride
CID 87474647
(E)-3-[2-(2-hydroxy-3-piperidin-1-ylpropyl)phenyl]prop-2-enoic acid
CID 18372384
[1-[(Z)-[chloro(pyridin-3-yl)methylidene]amino]oxy-3-piperidin-1-ylpropan-2-yl] benzoate
CID 87475056
[1-[(1-oxidopyridin-1-ium-3-carbonyl)amino]oxy-3-piperidin-1-ylpropan-2-yl] methanesulfonate
CID 91575728
N'-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]pyridine-3-carboximidamide
CID 76956160
N-(2-hydroxy-3-piperidin-1-ylpropoxy)-2H-quinoline-1-carboximidoyl chloride
CID 150474069

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboximidoyl chloride?
The IUPAC name of (Z)-but-2-enedioic acid;N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboximidoyl chloride (CID 87879747) is (Z)-but-2-enedioic acid;N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboximidoyl chloride.
What is the SMILES notation for (Z)-but-2-enedioic acid;N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboximidoyl chloride?
The canonical SMILES for (Z)-but-2-enedioic acid;N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboximidoyl chloride is O=C(O)/C=C\C(=O)O.[O-][n+]1cccc(C(Cl)=NOCC(O)CN2CCCCC2)c1.
What is the InChIKey of (Z)-but-2-enedioic acid;N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboximidoyl chloride?
The InChIKey is OHUSJUJCPWMZKR-BTJKTKAUSA-N. The full InChI is InChI=1S/C14H20ClN3O3.C4H4O4/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17;5-3(6)1-2-4(7)8/h4-5,8-9,13,19H,1-3,6-7,10-11H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboximidoyl chloride?
(Z)-but-2-enedioic acid;N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboximidoyl chloride has a molecular weight of 429.86 g/mol, XLogP of 0.80, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboximidoyl chloride is sourced from PubChem (CID 87879747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).