12-[3-hydroxypropyl-[12-(nonylamino)-12-oxododecyl]amino]-N-nonyldodecanamide

C45H91N3O3 — CID 142490959

IUPAC12-[3-hydroxypropyl-[12-(nonylamino)-12-oxododecyl]amino]-N-nonyldodecanamide
SMILESCCCCCCCCCNC(=O)CCCCCCCCCCCN(CCCO)CCCCCCCCCCCC(=O)NCCCCCCCCC
InChIInChI=1S/C45H91N3O3/c1-3-5-7-9-19-25-31-38-46-44(50)36-29-23-17-13-11-15-21-27-33-40-48(42-35-43-49)41-34-28-22-16-12-14-18-24-30-37-45(51)47-39-32-26-20-10-8-6-4-2/h49H,3-43H2,1-2H3,(H,46,50)(H,47,51)
InChIKeyWVBVVZMSJMHQGI-UHFFFAOYSA-N
MW722.24 g/mol
LogP12.21
Rot. Bonds43

About 12-[3-hydroxypropyl-[12-(nonylamino)-12-oxododecyl]amino]-N-nonyldodecanamide

12-[3-hydroxypropyl-[12-(nonylamino)-12-oxododecyl]amino]-N-nonyldodecanamide (PubChem CID 142490959) has the molecular formula C45H91N3O3 and a molecular weight of 722.24 g/mol. Its IUPAC name is 12-[3-hydroxypropyl-[12-(nonylamino)-12-oxododecyl]amino]-N-nonyldodecanamide.

Molecular Properties

Compound Name12-[3-hydroxypropyl-[12-(nonylamino)-12-oxododecyl]amino]-N-nonyldodecanamide
PubChem CID142490959
Molecular FormulaC45H91N3O3
Molecular Weight722.24 g/mol
Exact Mass721.71
IUPAC Name12-[3-hydroxypropyl-[12-(nonylamino)-12-oxododecyl]amino]-N-nonyldodecanamide
SMILESCCCCCCCCCNC(=O)CCCCCCCCCCCN(CCCO)CCCCCCCCCCCC(=O)NCCCCCCCCC
InChIInChI=1S/C45H91N3O3/c1-3-5-7-9-19-25-31-38-46-44(50)36-29-23-17-13-11-15-21-27-33-40-48(42-35-43-49)41-34-28-22-16-12-14-18-24-30-37-45(51)47-39-32-26-20-10-8-6-4-2/h49H,3-43H2,1-2H3,(H,46,50)(H,47,51)
InChIKeyWVBVVZMSJMHQGI-UHFFFAOYSA-N
XLogP12.21
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds43
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.24
LogP ≤ 512.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 12-[3-hydroxypropyl-[12-(nonylamino)-12-oxododecyl]amino]-N-nonyldodecanamide 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

3-[4-hydroxybutyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide
CID 58105445
N-[3-[3-[bis[3-(tetradecanoylamino)propyl]amino]propyl-[3-(tetradecanoylamino)propyl]amino]propyl]tetradecanamide
CID 88929141
3-[2-hydroxyethyl(5-hydroxypentyl)amino]-N-pentadecylpropanamide
CID 58040540
N-dodecyl-3-[hexyl(2-hydroxyethyl)amino]propanamide
CID 58105400
3-[bis[3-[3-(didodecylamino)propylamino]-3-oxopropyl]amino]-N-[3-(didodecylamino)propyl]propanamide
CID 174289694
N'-[4-(dibutylamino)butyl]-N-dodecylbutanediamide
CID 146463199
6-hydroxy-N-tetradecylhexanamide
CID 20542961
18-hydroxy-N-octadecyloctadecanamide
CID 10984479
N-[3-[ethyl-[3-(octanoylamino)propyl]amino]propyl]octanamide
CID 102116497
N-(3-hydroxypropyl)docosanamide
CID 87200048
N-heptadecyl-4-hydroxybutanamide
CID 100934326
4-hydroxy-N-tetracosylbutanamide
CID 141048355

Frequently Asked Questions

What is the IUPAC name of 12-[3-hydroxypropyl-[12-(nonylamino)-12-oxododecyl]amino]-N-nonyldodecanamide?
The IUPAC name of 12-[3-hydroxypropyl-[12-(nonylamino)-12-oxododecyl]amino]-N-nonyldodecanamide (CID 142490959) is 12-[3-hydroxypropyl-[12-(nonylamino)-12-oxododecyl]amino]-N-nonyldodecanamide.
What is the SMILES notation for 12-[3-hydroxypropyl-[12-(nonylamino)-12-oxododecyl]amino]-N-nonyldodecanamide?
The canonical SMILES for 12-[3-hydroxypropyl-[12-(nonylamino)-12-oxododecyl]amino]-N-nonyldodecanamide is CCCCCCCCCNC(=O)CCCCCCCCCCCN(CCCO)CCCCCCCCCCCC(=O)NCCCCCCCCC.
What is the InChIKey of 12-[3-hydroxypropyl-[12-(nonylamino)-12-oxododecyl]amino]-N-nonyldodecanamide?
The InChIKey is WVBVVZMSJMHQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H91N3O3/c1-3-5-7-9-19-25-31-38-46-44(50)36-29-23-17-13-11-15-21-27-33-40-48(42-35-43-49)41-34-28-22-16-12-14-18-24-30-37-45(51)47-39-32-26-20-10-8-6-4-2/h49H,3-43H2,1-2H3,(H,46,50)(H,47,51).
What are the key properties of 12-[3-hydroxypropyl-[12-(nonylamino)-12-oxododecyl]amino]-N-nonyldodecanamide?
12-[3-hydroxypropyl-[12-(nonylamino)-12-oxododecyl]amino]-N-nonyldodecanamide has a molecular weight of 722.24 g/mol, XLogP of 12.21, 43 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-hydroxypropyl-[12-(nonylamino)-12-oxododecyl]amino]-N-nonyldodecanamide is sourced from PubChem (CID 142490959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).