2-aminoethyl [2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-hydroxyheptadecyl] hydrogen phosphate

C36H71N2O6P — CID 165259603

IUPAC2-aminoethyl [2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-hydroxyheptadecyl] hydrogen phosphate
SMILESCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C36H71N2O6P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-36(40)38-34(33-44-45(41,42)43-32-31-37)35(39)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h9,11,15,17,34-35,39H,3-8,10,12-14,16,18-33,37H2,1-2H3,(H,38,40)(H,41,42)/b11-9-,17-15-
InChIKeyNBVHPMLDUGFLHY-XINOORGGSA-N
MW658.95 g/mol
LogP9.44
Rot. Bonds34

About 2-aminoethyl [2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-hydroxyheptadecyl] hydrogen phosphate

2-aminoethyl [2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-hydroxyheptadecyl] hydrogen phosphate (PubChem CID 165259603) has the molecular formula C36H71N2O6P and a molecular weight of 658.95 g/mol. Its IUPAC name is 2-aminoethyl [2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-hydroxyheptadecyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-hydroxyheptadecyl] hydrogen phosphate
PubChem CID165259603
Molecular FormulaC36H71N2O6P
Molecular Weight658.95 g/mol
Exact Mass658.50
IUPAC Name2-aminoethyl [2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-hydroxyheptadecyl] hydrogen phosphate
SMILESCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C36H71N2O6P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-36(40)38-34(33-44-45(41,42)43-32-31-37)35(39)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h9,11,15,17,34-35,39H,3-8,10,12-14,16,18-33,37H2,1-2H3,(H,38,40)(H,41,42)/b11-9-,17-15-
InChIKeyNBVHPMLDUGFLHY-XINOORGGSA-N
XLogP9.44
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.95
LogP ≤ 59.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-aminoethyl [2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-hydroxyheptadecyl] hydrogen phosphate 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-aminoethyl [3-hydroxy-2-[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]amino]hexadecyl] hydrogen phosphate
CID 165181665
2-aminoethyl [3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]henicosyl] hydrogen phosphate
CID 165274941
2-aminoethyl [3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]tricosyl] hydrogen phosphate
CID 165203745
2-aminoethyl [3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]tridecyl] hydrogen phosphate
CID 165259347
2-aminoethyl [2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-hydroxyicosyl] hydrogen phosphate
CID 165258099
2-aminoethyl [3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentadecyl] hydrogen phosphate
CID 165284900
2-aminoethyl [3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]tridecyl] hydrogen phosphate
CID 165255394
2-aminoethyl [2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]-3-hydroxydodecyl] hydrogen phosphate
CID 165205819
2-aminoethyl [2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hydroxyheptadecyl] hydrogen phosphate
CID 165292093
2-aminoethyl [2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]-3-hydroxyicosyl] hydrogen phosphate
CID 165181310
2-aminoethyl [3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]tetracosyl] hydrogen phosphate
CID 165246996
2-aminoethyl [2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyhenicosyl] hydrogen phosphate
CID 165268746

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-hydroxyheptadecyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-hydroxyheptadecyl] hydrogen phosphate (CID 165259603) is 2-aminoethyl [2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-hydroxyheptadecyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-hydroxyheptadecyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-hydroxyheptadecyl] hydrogen phosphate is CCCC/C=C\C/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCC.
What is the InChIKey of 2-aminoethyl [2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-hydroxyheptadecyl] hydrogen phosphate?
The InChIKey is NBVHPMLDUGFLHY-XINOORGGSA-N. The full InChI is InChI=1S/C36H71N2O6P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-36(40)38-34(33-44-45(41,42)43-32-31-37)35(39)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h9,11,15,17,34-35,39H,3-8,10,12-14,16,18-33,37H2,1-2H3,(H,38,40)(H,41,42)/b11-9-,17-15-.
What are the key properties of 2-aminoethyl [2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-hydroxyheptadecyl] hydrogen phosphate?
2-aminoethyl [2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-hydroxyheptadecyl] hydrogen phosphate has a molecular weight of 658.95 g/mol, XLogP of 9.44, 34 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-hydroxyheptadecyl] hydrogen phosphate is sourced from PubChem (CID 165259603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).