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

C30H59N2O6P — CID 165205819

IUPAC2-aminoethyl [2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]-3-hydroxydodecyl] hydrogen phosphate
SMILESCCC/C=C\C/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCC
InChIInChI=1S/C30H59N2O6P/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-30(34)32-28(27-38-39(35,36)37-26-25-31)29(33)23-21-19-17-10-8-6-4-2/h7,9,12-13,28-29,33H,3-6,8,10-11,14-27,31H2,1-2H3,(H,32,34)(H,35,36)/b9-7-,13-12-
InChIKeyDVXDMLBQLWIUDY-VCGFVGGHSA-N
MW574.78 g/mol
LogP7.10
Rot. Bonds28

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

2-aminoethyl [2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]-3-hydroxydodecyl] hydrogen phosphate (PubChem CID 165205819) has the molecular formula C30H59N2O6P and a molecular weight of 574.78 g/mol. Its IUPAC name is 2-aminoethyl [2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]-3-hydroxydodecyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]-3-hydroxydodecyl] hydrogen phosphate
PubChem CID165205819
Molecular FormulaC30H59N2O6P
Molecular Weight574.78 g/mol
Exact Mass574.41
IUPAC Name2-aminoethyl [2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]-3-hydroxydodecyl] hydrogen phosphate
SMILESCCC/C=C\C/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCC
InChIInChI=1S/C30H59N2O6P/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-30(34)32-28(27-38-39(35,36)37-26-25-31)29(33)23-21-19-17-10-8-6-4-2/h7,9,12-13,28-29,33H,3-6,8,10-11,14-27,31H2,1-2H3,(H,32,34)(H,35,36)/b9-7-,13-12-
InChIKeyDVXDMLBQLWIUDY-VCGFVGGHSA-N
XLogP7.10
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.78
LogP ≤ 57.10
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-[[(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)-heptadeca-9,12-dienoyl]amino]-3-hydroxyheptadecyl] hydrogen phosphate
CID 165259603
2-aminoethyl [2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyicosyl] hydrogen phosphate
CID 165267846
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
2-aminoethyl [2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-hydroxyoctadecyl] hydrogen phosphate
CID 165223807

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]-3-hydroxydodecyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]-3-hydroxydodecyl] hydrogen phosphate (CID 165205819) is 2-aminoethyl [2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]-3-hydroxydodecyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]-3-hydroxydodecyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]-3-hydroxydodecyl] hydrogen phosphate is CCC/C=C\C/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCC.
What is the InChIKey of 2-aminoethyl [2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]-3-hydroxydodecyl] hydrogen phosphate?
The InChIKey is DVXDMLBQLWIUDY-VCGFVGGHSA-N. The full InChI is InChI=1S/C30H59N2O6P/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-30(34)32-28(27-38-39(35,36)37-26-25-31)29(33)23-21-19-17-10-8-6-4-2/h7,9,12-13,28-29,33H,3-6,8,10-11,14-27,31H2,1-2H3,(H,32,34)(H,35,36)/b9-7-,13-12-.
What are the key properties of 2-aminoethyl [2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]-3-hydroxydodecyl] hydrogen phosphate?
2-aminoethyl [2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]-3-hydroxydodecyl] hydrogen phosphate has a molecular weight of 574.78 g/mol, XLogP of 7.10, 28 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)-hexadeca-9,12-dienoyl]amino]-3-hydroxydodecyl] hydrogen phosphate is sourced from PubChem (CID 165205819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).