(3Z)-N-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride

C14H20ClN3O3 — CID 10358237

IUPAC(3Z)-N-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride
SMILES[O-][n+]1cccc(/C(Cl)=N/OC[C@@H](O)CN2CCCCC2)c1
InChIInChI=1S/C14H20ClN3O3/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/b16-14-/t13-/m0/s1
InChIKeySGEIEGAXKLMUIZ-YXNALHSASA-N
MW313.78 g/mol
LogP1.08
Rot. Bonds6

About (3Z)-N-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride

(3Z)-N-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride (PubChem CID 10358237) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.78 g/mol. Its IUPAC name is (3Z)-N-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride.

Molecular Properties

Compound Name(3Z)-N-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride
PubChem CID10358237
Molecular FormulaC14H20ClN3O3
Molecular Weight313.78 g/mol
Exact Mass313.12
IUPAC Name(3Z)-N-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride
SMILES[O-][n+]1cccc(/C(Cl)=N/OC[C@@H](O)CN2CCCCC2)c1
InChIInChI=1S/C14H20ClN3O3/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/b16-14-/t13-/m0/s1
InChIKeySGEIEGAXKLMUIZ-YXNALHSASA-N
XLogP1.08
TPSA72.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 51.08
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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Frequently Asked Questions

What is the IUPAC name of (3Z)-N-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride?
The IUPAC name of (3Z)-N-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride (CID 10358237) is (3Z)-N-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride.
What is the SMILES notation for (3Z)-N-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride?
The canonical SMILES for (3Z)-N-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride is [O-][n+]1cccc(/C(Cl)=N/OC[C@@H](O)CN2CCCCC2)c1.
What is the InChIKey of (3Z)-N-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride?
The InChIKey is SGEIEGAXKLMUIZ-YXNALHSASA-N. The full InChI is InChI=1S/C14H20ClN3O3/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/b16-14-/t13-/m0/s1.
What are the key properties of (3Z)-N-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride?
(3Z)-N-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride has a molecular weight of 313.78 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride is sourced from PubChem (CID 10358237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).