N-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride;dihydrochloride

C14H22Cl3N3O3 — CID 87879749

IUPACN-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride;dihydrochloride
SMILESCl.Cl.[O-][n+]1cccc(C(Cl)=NOC[C@H](O)CN2CCCCC2)c1
InChIInChI=1S/C14H20ClN3O3.2ClH/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17;;/h4-5,8-9,13,19H,1-3,6-7,10-11H2;2*1H/t13-;;/m1../s1
InChIKeyQEYIVDYLGBSLLB-FFXKMJQXSA-N
MW386.71 g/mol
LogP1.93
Rot. Bonds6

About N-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride;dihydrochloride

N-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride;dihydrochloride (PubChem CID 87879749) has the molecular formula C14H22Cl3N3O3 and a molecular weight of 386.71 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride;dihydrochloride.

Molecular Properties

Compound NameN-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride;dihydrochloride
PubChem CID87879749
Molecular FormulaC14H22Cl3N3O3
Molecular Weight386.71 g/mol
Exact Mass385.07
IUPAC NameN-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride;dihydrochloride
SMILESCl.Cl.[O-][n+]1cccc(C(Cl)=NOC[C@H](O)CN2CCCCC2)c1
InChIInChI=1S/C14H20ClN3O3.2ClH/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17;;/h4-5,8-9,13,19H,1-3,6-7,10-11H2;2*1H/t13-;;/m1../s1
InChIKeyQEYIVDYLGBSLLB-FFXKMJQXSA-N
XLogP1.93
TPSA72.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.71
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

(Z)-but-2-enedioic acid;N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboximidoyl chloride
CID 87879747
(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
N-chloro-N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboxamide
CID 175411296
1-hydroxy-N'-(2-hydroxy-3-piperidin-1-ylpropoxy)pyridin-1-ium-3-carboximidamide
CID 164938287
(2Z)-N-(2-hydroxy-3-piperidin-1-ylpropoxy)thiophene-2-carboximidoyl chloride
CID 87474647
but-2-enedioic acid;(3Z)-N-(2-hydroxy-3-piperidin-1-ylpropoxy)pyridine-3-carboximidoyl chloride
CID 87925320
N-(2-hydroxy-3-piperidin-1-ylpropoxy)-3-phenylprop-2-enimidoyl chloride
CID 73432834
N'-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]pyridine-3-carboximidamide
CID 76956160
1-[di(thiophen-3-yl)methylideneamino]oxy-3-piperidin-1-ylpropan-2-ol
CID 110183081
6-chloro-N-(2-hydroxy-3-piperidin-1-ylpropoxy)-4-methylpyridine-3-carboximidoyl chloride
CID 171852943
1-chloro-3-piperidin-1-ylpropan-2-ol;N'-(2-hydroxy-3-piperidin-1-ylpropoxy)-3,3-diphenylpropanimidamide;dihydrochloride
CID 173436955
N-(2-hydroxy-3-piperidin-1-ylpropoxy)-2H-quinoline-1-carboximidoyl chloride
CID 150474069

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride;dihydrochloride?
The IUPAC name of N-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride;dihydrochloride (CID 87879749) is N-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride;dihydrochloride.
What is the SMILES notation for N-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride;dihydrochloride?
The canonical SMILES for N-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride;dihydrochloride is Cl.Cl.[O-][n+]1cccc(C(Cl)=NOC[C@H](O)CN2CCCCC2)c1.
What is the InChIKey of N-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride;dihydrochloride?
The InChIKey is QEYIVDYLGBSLLB-FFXKMJQXSA-N. The full InChI is InChI=1S/C14H20ClN3O3.2ClH/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17;;/h4-5,8-9,13,19H,1-3,6-7,10-11H2;2*1H/t13-;;/m1../s1.
What are the key properties of N-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride;dihydrochloride?
N-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride;dihydrochloride has a molecular weight of 386.71 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride;dihydrochloride is sourced from PubChem (CID 87879749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).