3-amino-1-hydroxy-3-(2-hydroxyethyl)henicos-12-en-4-one;hydrochloride

C23H46ClNO3 — CID 173062748

IUPAC3-amino-1-hydroxy-3-(2-hydroxyethyl)henicos-12-en-4-one;hydrochloride
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(N)(CCO)CCO.Cl
InChIInChI=1S/C23H45NO3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)23(24,18-20-25)19-21-26;/h9-10,25-26H,2-8,11-21,24H2,1H3;1H
InChIKeyYSBZVRZKKULOJC-UHFFFAOYSA-N
MW420.08 g/mol
LogP5.48
Rot. Bonds20

About 3-amino-1-hydroxy-3-(2-hydroxyethyl)henicos-12-en-4-one;hydrochloride

3-amino-1-hydroxy-3-(2-hydroxyethyl)henicos-12-en-4-one;hydrochloride (PubChem CID 173062748) has the molecular formula C23H46ClNO3 and a molecular weight of 420.08 g/mol. Its IUPAC name is 3-amino-1-hydroxy-3-(2-hydroxyethyl)henicos-12-en-4-one;hydrochloride.

Molecular Properties

Compound Name3-amino-1-hydroxy-3-(2-hydroxyethyl)henicos-12-en-4-one;hydrochloride
PubChem CID173062748
Molecular FormulaC23H46ClNO3
Molecular Weight420.08 g/mol
Exact Mass419.32
IUPAC Name3-amino-1-hydroxy-3-(2-hydroxyethyl)henicos-12-en-4-one;hydrochloride
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(N)(CCO)CCO.Cl
InChIInChI=1S/C23H45NO3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)23(24,18-20-25)19-21-26;/h9-10,25-26H,2-8,11-21,24H2,1H3;1H
InChIKeyYSBZVRZKKULOJC-UHFFFAOYSA-N
XLogP5.48
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.08
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-amino-1-hydroxy-3-(2-hydroxyethyl)henicos-12-en-4-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-4,4-diaminodocos-13-en-5-one
CID 175408915
19-amino-19-methylheptatriaconta-9,28-diene-18,20-dione
CID 173351868
19-amino-19-(aminomethyl)heptatriaconta-9,28-diene-18,20-dione
CID 54450542
(9Z,29Z)-19-(2-amino-4-hydroxybutan-2-yl)-19-methyloctatriaconta-9,29-diene-18,21-dione;hydrobromide
CID 175434740
(Z)-octadec-9-enamide;propan-1-ol
CID 174914657
2-amino-2-methyl-3-oxoicos-11-enoic acid
CID 173291281
3-amino-3-[(Z)-docos-13-enyl]pentane-1,5-diol
CID 88667452
3-amino-1,3-dihydroxynonadecan-4-one
CID 175005169
mercury;(Z)-octadec-9-enamide;hydrochloride
CID 175499195
(Z)-(113C)octadec-9-enamide
CID 175811454
(Z)-tetratriacont-9-enamide
CID 86624387
(E)-icos-11-enamide
CID 5365373

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-hydroxy-3-(2-hydroxyethyl)henicos-12-en-4-one;hydrochloride?
The IUPAC name of 3-amino-1-hydroxy-3-(2-hydroxyethyl)henicos-12-en-4-one;hydrochloride (CID 173062748) is 3-amino-1-hydroxy-3-(2-hydroxyethyl)henicos-12-en-4-one;hydrochloride.
What is the SMILES notation for 3-amino-1-hydroxy-3-(2-hydroxyethyl)henicos-12-en-4-one;hydrochloride?
The canonical SMILES for 3-amino-1-hydroxy-3-(2-hydroxyethyl)henicos-12-en-4-one;hydrochloride is CCCCCCCCC=CCCCCCCCC(=O)C(N)(CCO)CCO.Cl.
What is the InChIKey of 3-amino-1-hydroxy-3-(2-hydroxyethyl)henicos-12-en-4-one;hydrochloride?
The InChIKey is YSBZVRZKKULOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45NO3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)23(24,18-20-25)19-21-26;/h9-10,25-26H,2-8,11-21,24H2,1H3;1H.
What are the key properties of 3-amino-1-hydroxy-3-(2-hydroxyethyl)henicos-12-en-4-one;hydrochloride?
3-amino-1-hydroxy-3-(2-hydroxyethyl)henicos-12-en-4-one;hydrochloride has a molecular weight of 420.08 g/mol, XLogP of 5.48, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-hydroxy-3-(2-hydroxyethyl)henicos-12-en-4-one;hydrochloride is sourced from PubChem (CID 173062748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).