1-chloro-1-[(1-chloro-2-hydroxypropyl)-octadecylamino]propan-2-ol

C24H49Cl2NO2 — CID 141483918

IUPAC1-chloro-1-[(1-chloro-2-hydroxypropyl)-octadecylamino]propan-2-ol
SMILESCCCCCCCCCCCCCCCCCCN(C(Cl)C(C)O)C(Cl)C(C)O
InChIInChI=1S/C24H49Cl2NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(23(25)21(2)28)24(26)22(3)29/h21-24,28-29H,4-20H2,1-3H3
InChIKeyLMNKRXZTTUTHRE-UHFFFAOYSA-N
MW454.57 g/mol
LogP7.44
Rot. Bonds21

About 1-chloro-1-[(1-chloro-2-hydroxypropyl)-octadecylamino]propan-2-ol

1-chloro-1-[(1-chloro-2-hydroxypropyl)-octadecylamino]propan-2-ol (PubChem CID 141483918) has the molecular formula C24H49Cl2NO2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 1-chloro-1-[(1-chloro-2-hydroxypropyl)-octadecylamino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-1-[(1-chloro-2-hydroxypropyl)-octadecylamino]propan-2-ol
PubChem CID141483918
Molecular FormulaC24H49Cl2NO2
Molecular Weight454.57 g/mol
Exact Mass453.31
IUPAC Name1-chloro-1-[(1-chloro-2-hydroxypropyl)-octadecylamino]propan-2-ol
SMILESCCCCCCCCCCCCCCCCCCN(C(Cl)C(C)O)C(Cl)C(C)O
InChIInChI=1S/C24H49Cl2NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(23(25)21(2)28)24(26)22(3)29/h21-24,28-29H,4-20H2,1-3H3
InChIKeyLMNKRXZTTUTHRE-UHFFFAOYSA-N
XLogP7.44
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 1-chloro-1-[(1-chloro-2-hydroxypropyl)-octadecylamino]propan-2-ol 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

N,N-di(propan-2-yl)heptadecan-1-amine
CID 138744995
1-[dodecyl(methyl)amino]propane-1,2-diol
CID 129203951
1-[1-hydroxyethyl(octyl)amino]ethanol;phosphoric acid
CID 88660637
octane;propan-2-ol
CID 160746796
1-chloroethanol;(Z)-N,N-dimethyloctadec-9-en-1-amine
CID 121437265
2-chloro-N,N-dihexylpropanamide
CID 533081
CID 87308187
CID 87308187
1-[methyl(octyl)amino]propan-2-ol
CID 62333367
1-[5-[2-hydroxypropyl(nonyl)amino]pentyl-nonylamino]propan-2-ol
CID 175685143
1-[di(nonadecyl)amino]propan-1-ol
CID 87359207
N-nonan-2-yl-N-propylnonan-2-amine
CID 134607063
1-[2-hydroxypropyl(octadecyl)amino]propan-2-ol;hydrochloride
CID 175112776

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-[(1-chloro-2-hydroxypropyl)-octadecylamino]propan-2-ol?
The IUPAC name of 1-chloro-1-[(1-chloro-2-hydroxypropyl)-octadecylamino]propan-2-ol (CID 141483918) is 1-chloro-1-[(1-chloro-2-hydroxypropyl)-octadecylamino]propan-2-ol.
What is the SMILES notation for 1-chloro-1-[(1-chloro-2-hydroxypropyl)-octadecylamino]propan-2-ol?
The canonical SMILES for 1-chloro-1-[(1-chloro-2-hydroxypropyl)-octadecylamino]propan-2-ol is CCCCCCCCCCCCCCCCCCN(C(Cl)C(C)O)C(Cl)C(C)O.
What is the InChIKey of 1-chloro-1-[(1-chloro-2-hydroxypropyl)-octadecylamino]propan-2-ol?
The InChIKey is LMNKRXZTTUTHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H49Cl2NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(23(25)21(2)28)24(26)22(3)29/h21-24,28-29H,4-20H2,1-3H3.
What are the key properties of 1-chloro-1-[(1-chloro-2-hydroxypropyl)-octadecylamino]propan-2-ol?
1-chloro-1-[(1-chloro-2-hydroxypropyl)-octadecylamino]propan-2-ol has a molecular weight of 454.57 g/mol, XLogP of 7.44, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-[(1-chloro-2-hydroxypropyl)-octadecylamino]propan-2-ol is sourced from PubChem (CID 141483918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).