2-aminoethyl [(2S,3S,4R)-2-(hexadecanoylamino)-3,4-dihydroxyoctadecyl] hydrogen phosphate

C36H75N2O7P — CID 86289619

IUPAC2-aminoethyl [(2S,3S,4R)-2-(hexadecanoylamino)-3,4-dihydroxyoctadecyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C36H75N2O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(40)38-33(32-45-46(42,43)44-31-30-37)36(41)34(39)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,36,39,41H,3-32,37H2,1-2H3,(H,38,40)(H,42,43)/t33-,34+,36-/m0/s1
InChIKeyJDUVQRDXHABMAD-LFBNJJMOSA-N
MW678.98 g/mol
LogP8.86
Rot. Bonds36

About 2-aminoethyl [(2S,3S,4R)-2-(hexadecanoylamino)-3,4-dihydroxyoctadecyl] hydrogen phosphate

2-aminoethyl [(2S,3S,4R)-2-(hexadecanoylamino)-3,4-dihydroxyoctadecyl] hydrogen phosphate (PubChem CID 86289619) has the molecular formula C36H75N2O7P and a molecular weight of 678.98 g/mol. Its IUPAC name is 2-aminoethyl [(2S,3S,4R)-2-(hexadecanoylamino)-3,4-dihydroxyoctadecyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [(2S,3S,4R)-2-(hexadecanoylamino)-3,4-dihydroxyoctadecyl] hydrogen phosphate
PubChem CID86289619
Molecular FormulaC36H75N2O7P
Molecular Weight678.98 g/mol
Exact Mass678.53
IUPAC Name2-aminoethyl [(2S,3S,4R)-2-(hexadecanoylamino)-3,4-dihydroxyoctadecyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C36H75N2O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(40)38-33(32-45-46(42,43)44-31-30-37)36(41)34(39)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,36,39,41H,3-32,37H2,1-2H3,(H,38,40)(H,42,43)/t33-,34+,36-/m0/s1
InChIKeyJDUVQRDXHABMAD-LFBNJJMOSA-N
XLogP8.86
TPSA151.34 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.98
LogP ≤ 58.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-aminoethyl [2-(henicosanoylamino)-3-hydroxyheptadecyl] hydrogen phosphate
CID 165289303
2-aminoethyl [2-(dodecanoylamino)-3-hydroxyoctadecyl] hydrogen phosphate
CID 165321339
2-aminoethyl [3-hydroxy-2-(tridecanoylamino)tetracosyl] hydrogen phosphate
CID 165242808
2-aminoethyl [3-hydroxy-2-(tricosanoylamino)hexadecyl] hydrogen phosphate
CID 165195879
2-aminoethyl [3-hydroxy-2-(tridecanoylamino)nonadecyl] hydrogen phosphate
CID 165337298
2-aminoethyl [2-(docosanoylamino)-3-hydroxydodecyl] hydrogen phosphate
CID 165313511
2-aminoethyl [3-hydroxy-2-(nonadecanoylamino)tricosyl] hydrogen phosphate
CID 165219394
2-aminoethyl [2-[[(Z)-hexacos-15-enoyl]amino]-3-hydroxydodecyl] hydrogen phosphate
CID 165197526
2-aminoethyl [2-[[(Z)-docos-13-enoyl]amino]-3-hydroxytridecyl] hydrogen phosphate
CID 165291716
2-aminoethyl [2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyhexacosyl] hydrogen phosphate
CID 165238787
2-aminoethyl [3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]hexadecyl] hydrogen phosphate
CID 165328082
2-aminoethyl [3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]pentacosyl] hydrogen phosphate
CID 165196105

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [(2S,3S,4R)-2-(hexadecanoylamino)-3,4-dihydroxyoctadecyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [(2S,3S,4R)-2-(hexadecanoylamino)-3,4-dihydroxyoctadecyl] hydrogen phosphate (CID 86289619) is 2-aminoethyl [(2S,3S,4R)-2-(hexadecanoylamino)-3,4-dihydroxyoctadecyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [(2S,3S,4R)-2-(hexadecanoylamino)-3,4-dihydroxyoctadecyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [(2S,3S,4R)-2-(hexadecanoylamino)-3,4-dihydroxyoctadecyl] hydrogen phosphate is CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.
What is the InChIKey of 2-aminoethyl [(2S,3S,4R)-2-(hexadecanoylamino)-3,4-dihydroxyoctadecyl] hydrogen phosphate?
The InChIKey is JDUVQRDXHABMAD-LFBNJJMOSA-N. The full InChI is InChI=1S/C36H75N2O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(40)38-33(32-45-46(42,43)44-31-30-37)36(41)34(39)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,36,39,41H,3-32,37H2,1-2H3,(H,38,40)(H,42,43)/t33-,34+,36-/m0/s1.
What are the key properties of 2-aminoethyl [(2S,3S,4R)-2-(hexadecanoylamino)-3,4-dihydroxyoctadecyl] hydrogen phosphate?
2-aminoethyl [(2S,3S,4R)-2-(hexadecanoylamino)-3,4-dihydroxyoctadecyl] hydrogen phosphate has a molecular weight of 678.98 g/mol, XLogP of 8.86, 36 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [(2S,3S,4R)-2-(hexadecanoylamino)-3,4-dihydroxyoctadecyl] hydrogen phosphate is sourced from PubChem (CID 86289619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).