2-aminoethyl [(E)-3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]heptadec-4-enyl] hydrogen phosphate

C37H71N2O6P — CID 165243783

IUPAC2-aminoethyl [(E)-3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]heptadec-4-enyl] hydrogen phosphate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CCCCCCCCCCCC
InChIInChI=1S/C37H71N2O6P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-37(41)39-35(34-45-46(42,43)44-33-32-38)36(40)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h11,13,17-18,28,30,35-36,40H,3-10,12,14-16,19-27,29,31-34,38H2,1-2H3,(H,39,41)(H,42,43)/b13-11-,18-17-,30-28+
InChIKeyKQQKEQFAJFYNOU-VJFRASENSA-N
MW670.96 g/mol
LogP9.61
Rot. Bonds34

About 2-aminoethyl [(E)-3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]heptadec-4-enyl] hydrogen phosphate

2-aminoethyl [(E)-3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]heptadec-4-enyl] hydrogen phosphate (PubChem CID 165243783) has the molecular formula C37H71N2O6P and a molecular weight of 670.96 g/mol. Its IUPAC name is 2-aminoethyl [(E)-3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]heptadec-4-enyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [(E)-3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]heptadec-4-enyl] hydrogen phosphate
PubChem CID165243783
Molecular FormulaC37H71N2O6P
Molecular Weight670.96 g/mol
Exact Mass670.50
IUPAC Name2-aminoethyl [(E)-3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]heptadec-4-enyl] hydrogen phosphate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CCCCCCCCCCCC
InChIInChI=1S/C37H71N2O6P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-37(41)39-35(34-45-46(42,43)44-33-32-38)36(40)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h11,13,17-18,28,30,35-36,40H,3-10,12,14-16,19-27,29,31-34,38H2,1-2H3,(H,39,41)(H,42,43)/b13-11-,18-17-,30-28+
InChIKeyKQQKEQFAJFYNOU-VJFRASENSA-N
XLogP9.61
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.96
LogP ≤ 59.61
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 [(E)-3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]heptadec-4-enyl] 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 [(E)-2-[[(15Z,18Z)-hexacosa-15,18-dienoyl]amino]-3-hydroxydocos-4-enyl] hydrogen phosphate
CID 165305922
2-aminoethyl [(E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxydocos-4-enyl] hydrogen phosphate
CID 165183677
2-aminoethyl [(E)-3-hydroxy-2-[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]amino]dodec-4-enyl] hydrogen phosphate
CID 165271054
2-aminoethyl [(E)-3-hydroxy-2-[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]amino]heptadec-4-enyl] hydrogen phosphate
CID 165213987
2-aminoethyl [(E)-3-hydroxy-2-[[(9Z,12Z)-nonadeca-9,12-dienoyl]amino]henicos-4-enyl] hydrogen phosphate
CID 165201408
2-aminoethyl [(E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate
CID 165182432
2-aminoethyl [(E)-3-hydroxy-2-[[(13Z,16Z)-tetracosa-13,16-dienoyl]amino]octadec-4-enyl] hydrogen phosphate
CID 165236877
2-aminoethyl [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]icos-4-enyl] hydrogen phosphate
CID 165325365
2-aminoethyl [(E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate
CID 165227513
2-aminoethyl [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]heptadec-4-enyl] hydrogen phosphate
CID 165242048
2-aminoethyl [(4E,8E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxyhenicosa-4,8-dienyl] hydrogen phosphate
CID 165319313
2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]amino]tetracosa-4,8,12-trienyl] hydrogen phosphate
CID 165199747

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [(E)-3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]heptadec-4-enyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [(E)-3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]heptadec-4-enyl] hydrogen phosphate (CID 165243783) is 2-aminoethyl [(E)-3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]heptadec-4-enyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [(E)-3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]heptadec-4-enyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [(E)-3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]heptadec-4-enyl] hydrogen phosphate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CCCCCCCCCCCC.
What is the InChIKey of 2-aminoethyl [(E)-3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]heptadec-4-enyl] hydrogen phosphate?
The InChIKey is KQQKEQFAJFYNOU-VJFRASENSA-N. The full InChI is InChI=1S/C37H71N2O6P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-37(41)39-35(34-45-46(42,43)44-33-32-38)36(40)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h11,13,17-18,28,30,35-36,40H,3-10,12,14-16,19-27,29,31-34,38H2,1-2H3,(H,39,41)(H,42,43)/b13-11-,18-17-,30-28+.
What are the key properties of 2-aminoethyl [(E)-3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]heptadec-4-enyl] hydrogen phosphate?
2-aminoethyl [(E)-3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]heptadec-4-enyl] hydrogen phosphate has a molecular weight of 670.96 g/mol, XLogP of 9.61, 34 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [(E)-3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]heptadec-4-enyl] hydrogen phosphate is sourced from PubChem (CID 165243783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).