2-aminoethyl [2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetradecyl] hydrogen phosphate

C33H67N2O6P — CID 165311875

IUPAC2-aminoethyl [2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetradecyl] hydrogen phosphate
SMILESCCCCCCC/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCC
InChIInChI=1S/C33H67N2O6P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-33(37)35-31(30-41-42(38,39)40-29-28-34)32(36)26-24-22-20-18-12-10-8-6-4-2/h14-15,31-32,36H,3-13,16-30,34H2,1-2H3,(H,35,37)(H,38,39)/b15-14-
InChIKeyVURBWOICDOQURZ-PFONDFGASA-N
MW618.88 g/mol
LogP8.49
Rot. Bonds32

About 2-aminoethyl [2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetradecyl] hydrogen phosphate

2-aminoethyl [2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetradecyl] hydrogen phosphate (PubChem CID 165311875) has the molecular formula C33H67N2O6P and a molecular weight of 618.88 g/mol. Its IUPAC name is 2-aminoethyl [2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetradecyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetradecyl] hydrogen phosphate
PubChem CID165311875
Molecular FormulaC33H67N2O6P
Molecular Weight618.88 g/mol
Exact Mass618.47
IUPAC Name2-aminoethyl [2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetradecyl] hydrogen phosphate
SMILESCCCCCCC/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCC
InChIInChI=1S/C33H67N2O6P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-33(37)35-31(30-41-42(38,39)40-29-28-34)32(36)26-24-22-20-18-12-10-8-6-4-2/h14-15,31-32,36H,3-13,16-30,34H2,1-2H3,(H,35,37)(H,38,39)/b15-14-
InChIKeyVURBWOICDOQURZ-PFONDFGASA-N
XLogP8.49
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.88
LogP ≤ 58.49
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'}

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Related Compounds

2-aminoethyl [3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]hexadecyl] hydrogen phosphate
CID 165328082
2-aminoethyl [2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyhexacosyl] hydrogen phosphate
CID 165238787
2-aminoethyl [2-[[(Z)-henicos-11-enoyl]amino]-3-hydroxytetradecyl] hydrogen phosphate
CID 165251552
2-aminoethyl [3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]tridecyl] hydrogen phosphate
CID 165248501
2-aminoethyl [3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]pentacosyl] hydrogen phosphate
CID 165196105
2-aminoethyl [2-[[(Z)-docos-13-enoyl]amino]-3-hydroxypentacosyl] hydrogen phosphate
CID 165264026
2-aminoethyl [2-[[(Z)-docos-13-enoyl]amino]-3-hydroxytridecyl] hydrogen phosphate
CID 165291716
2-aminoethyl [2-[[(Z)-henicos-11-enoyl]amino]-3-hydroxydocosyl] hydrogen phosphate
CID 165191722
2-aminoethyl [3-hydroxy-2-[[(Z)-tetracos-13-enoyl]amino]heptadecyl] hydrogen phosphate
CID 165208232
2-aminoethyl [2-[[(Z)-hexadec-9-enoyl]amino]-3-hydroxynonadecyl] hydrogen phosphate
CID 165258344
2-aminoethyl [3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]henicosyl] hydrogen phosphate
CID 165335036
2-aminoethyl [2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetracosyl] hydrogen phosphate
CID 165209909

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetradecyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetradecyl] hydrogen phosphate (CID 165311875) is 2-aminoethyl [2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetradecyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetradecyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetradecyl] hydrogen phosphate is CCCCCCC/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCC.
What is the InChIKey of 2-aminoethyl [2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetradecyl] hydrogen phosphate?
The InChIKey is VURBWOICDOQURZ-PFONDFGASA-N. The full InChI is InChI=1S/C33H67N2O6P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-33(37)35-31(30-41-42(38,39)40-29-28-34)32(36)26-24-22-20-18-12-10-8-6-4-2/h14-15,31-32,36H,3-13,16-30,34H2,1-2H3,(H,35,37)(H,38,39)/b15-14-.
What are the key properties of 2-aminoethyl [2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetradecyl] hydrogen phosphate?
2-aminoethyl [2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetradecyl] hydrogen phosphate has a molecular weight of 618.88 g/mol, XLogP of 8.49, 32 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetradecyl] hydrogen phosphate is sourced from PubChem (CID 165311875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).