2-aminooctadecane-1,3,4-triol;2-hydroxybenzoic acid

C25H45NO6 — CID 73034018

IUPAC2-aminooctadecane-1,3,4-triol;2-hydroxybenzoic acid
SMILESCCCCCCCCCCCCCCC(O)C(O)C(N)CO.O=C(O)c1ccccc1O
InChIInChI=1S/C18H39NO3.C7H6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20;8-6-4-2-1-3-5(6)7(9)10/h16-18,20-22H,2-15,19H2,1H3;1-4,8H,(H,9,10)
InChIKeyNTMFVGXTEGZVRI-UHFFFAOYSA-N
MW455.64 g/mol
LogP4.21
Rot. Bonds17

About 2-aminooctadecane-1,3,4-triol;2-hydroxybenzoic acid

2-aminooctadecane-1,3,4-triol;2-hydroxybenzoic acid (PubChem CID 73034018) has the molecular formula C25H45NO6 and a molecular weight of 455.64 g/mol. Its IUPAC name is 2-aminooctadecane-1,3,4-triol;2-hydroxybenzoic acid.

Molecular Properties

Compound Name2-aminooctadecane-1,3,4-triol;2-hydroxybenzoic acid
PubChem CID73034018
Molecular FormulaC25H45NO6
Molecular Weight455.64 g/mol
Exact Mass455.32
IUPAC Name2-aminooctadecane-1,3,4-triol;2-hydroxybenzoic acid
SMILESCCCCCCCCCCCCCCC(O)C(O)C(N)CO.O=C(O)c1ccccc1O
InChIInChI=1S/C18H39NO3.C7H6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20;8-6-4-2-1-3-5(6)7(9)10/h16-18,20-22H,2-15,19H2,1H3;1-4,8H,(H,9,10)
InChIKeyNTMFVGXTEGZVRI-UHFFFAOYSA-N
XLogP4.21
TPSA144.24 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.64
LogP ≤ 54.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-aminooctadecane-1,3,4-triol;2-hydroxybenzoic 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

2-aminodocosane-1,3,4-triol
CID 73238284
(2R,3S)-2-aminooctadecane-1,3,4-triol
CID 123143330
docosane;2-hydroxybenzoic acid
CID 161423500
(2S,3S,4S)-2-aminohexadecane-1,3,4-triol
CID 163003966
heptan-3-ol;2-hydroxybenzoic acid
CID 158076933
butan-1-amine;2-hydroxybenzoic acid
CID 173067655
decane;phthalic acid
CID 158763790
2-aminooctadecane-1,3,4-triol;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid
CID 175410541
docosyl 2-hydroxybenzoate;2-hydroxybenzoic acid
CID 67727649
phthalic acid;2-propylheptan-1-ol
CID 158502005
2-hydroxybenzoic acid;8-methylnonan-1-ol
CID 157224226
(2S,3S)-2-aminooctadecane-1,3-diol;2-hydroxypropanoic acid
CID 87593311

Frequently Asked Questions

What is the IUPAC name of 2-aminooctadecane-1,3,4-triol;2-hydroxybenzoic acid?
The IUPAC name of 2-aminooctadecane-1,3,4-triol;2-hydroxybenzoic acid (CID 73034018) is 2-aminooctadecane-1,3,4-triol;2-hydroxybenzoic acid.
What is the SMILES notation for 2-aminooctadecane-1,3,4-triol;2-hydroxybenzoic acid?
The canonical SMILES for 2-aminooctadecane-1,3,4-triol;2-hydroxybenzoic acid is CCCCCCCCCCCCCCC(O)C(O)C(N)CO.O=C(O)c1ccccc1O.
What is the InChIKey of 2-aminooctadecane-1,3,4-triol;2-hydroxybenzoic acid?
The InChIKey is NTMFVGXTEGZVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39NO3.C7H6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20;8-6-4-2-1-3-5(6)7(9)10/h16-18,20-22H,2-15,19H2,1H3;1-4,8H,(H,9,10).
What are the key properties of 2-aminooctadecane-1,3,4-triol;2-hydroxybenzoic acid?
2-aminooctadecane-1,3,4-triol;2-hydroxybenzoic acid has a molecular weight of 455.64 g/mol, XLogP of 4.21, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminooctadecane-1,3,4-triol;2-hydroxybenzoic acid is sourced from PubChem (CID 73034018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).