2-[6-[decyl(3-hydroxypropyl)amino]hexyl]-2-propylpropanedioic acid

C25H49NO5 — CID 175979651

IUPAC2-[6-[decyl(3-hydroxypropyl)amino]hexyl]-2-propylpropanedioic acid
SMILESCCCCCCCCCCN(CCCO)CCCCCCC(CCC)(C(=O)O)C(=O)O
InChIInChI=1S/C25H49NO5/c1-3-5-6-7-8-9-11-14-19-26(21-16-22-27)20-15-12-10-13-18-25(17-4-2,23(28)29)24(30)31/h27H,3-22H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyNMDCZKATPPLHDG-UHFFFAOYSA-N
MW443.67 g/mol
LogP5.72
Rot. Bonds23

About 2-[6-[decyl(3-hydroxypropyl)amino]hexyl]-2-propylpropanedioic acid

2-[6-[decyl(3-hydroxypropyl)amino]hexyl]-2-propylpropanedioic acid (PubChem CID 175979651) has the molecular formula C25H49NO5 and a molecular weight of 443.67 g/mol. Its IUPAC name is 2-[6-[decyl(3-hydroxypropyl)amino]hexyl]-2-propylpropanedioic acid.

Molecular Properties

Compound Name2-[6-[decyl(3-hydroxypropyl)amino]hexyl]-2-propylpropanedioic acid
PubChem CID175979651
Molecular FormulaC25H49NO5
Molecular Weight443.67 g/mol
Exact Mass443.36
IUPAC Name2-[6-[decyl(3-hydroxypropyl)amino]hexyl]-2-propylpropanedioic acid
SMILESCCCCCCCCCCN(CCCO)CCCCCCC(CCC)(C(=O)O)C(=O)O
InChIInChI=1S/C25H49NO5/c1-3-5-6-7-8-9-11-14-19-26(21-16-22-27)20-15-12-10-13-18-25(17-4-2,23(28)29)24(30)31/h27H,3-22H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyNMDCZKATPPLHDG-UHFFFAOYSA-N
XLogP5.72
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.67
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[6-[decyl(3-hydroxypropyl)amino]hexyl]-2-propylpropanedioic acid 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

calcium;2-dodecyl-2-heptylpropanedioic acid;hydride
CID 174968518
3-[3-hydroxypropyl(icosyl)amino]propan-1-ol
CID 87327688
2-[6-[decyl(3-hydroxypropyl)amino]hexyl]propanedioic acid
CID 175979661
barium(2+);2-dodecyl-2-hexylpropanedioic acid;hydride
CID 174968898
magnesium;2-decyl-2-dodecylpropanedioic acid;hydride
CID 174968666
3-[decyl(propyl)amino]propan-1-ol
CID 13122229
3-[hexyl(2-hydroxyethyl)amino]propan-1-ol
CID 138077793
6-[hexadecyl(6-hydroxyhexyl)amino]hexan-1-ol
CID 154641692
N,N-didodecyldodecan-1-amine;hexan-1-ol
CID 90010873
13-[13-hydroxytridecyl(undecyl)amino]tridecan-1-ol
CID 102118007
11-[dodecyl(11-hydroxyundecyl)amino]undecan-1-ol
CID 102118011
13-[13-hydroxytridecyl(tetradecyl)amino]tridecan-1-ol
CID 102118025

Frequently Asked Questions

What is the IUPAC name of 2-[6-[decyl(3-hydroxypropyl)amino]hexyl]-2-propylpropanedioic acid?
The IUPAC name of 2-[6-[decyl(3-hydroxypropyl)amino]hexyl]-2-propylpropanedioic acid (CID 175979651) is 2-[6-[decyl(3-hydroxypropyl)amino]hexyl]-2-propylpropanedioic acid.
What is the SMILES notation for 2-[6-[decyl(3-hydroxypropyl)amino]hexyl]-2-propylpropanedioic acid?
The canonical SMILES for 2-[6-[decyl(3-hydroxypropyl)amino]hexyl]-2-propylpropanedioic acid is CCCCCCCCCCN(CCCO)CCCCCCC(CCC)(C(=O)O)C(=O)O.
What is the InChIKey of 2-[6-[decyl(3-hydroxypropyl)amino]hexyl]-2-propylpropanedioic acid?
The InChIKey is NMDCZKATPPLHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49NO5/c1-3-5-6-7-8-9-11-14-19-26(21-16-22-27)20-15-12-10-13-18-25(17-4-2,23(28)29)24(30)31/h27H,3-22H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 2-[6-[decyl(3-hydroxypropyl)amino]hexyl]-2-propylpropanedioic acid?
2-[6-[decyl(3-hydroxypropyl)amino]hexyl]-2-propylpropanedioic acid has a molecular weight of 443.67 g/mol, XLogP of 5.72, 23 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[decyl(3-hydroxypropyl)amino]hexyl]-2-propylpropanedioic acid is sourced from PubChem (CID 175979651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).