2-aminoethyl [(2S)-3-(12,12-dimethyltridecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] phosphate

C35H69NO8P- — CID 176746411

IUPAC2-aminoethyl [(2S)-3-(12,12-dimethyltridecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] phosphate
SMILESCCC(C)CCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC(C)(C)C)COP(=O)([O-])OCCN
InChIInChI=1S/C35H70NO8P/c1-6-31(2)23-19-15-11-7-8-13-17-21-25-34(38)44-32(30-43-45(39,40)42-28-27-36)29-41-33(37)24-20-16-12-9-10-14-18-22-26-35(3,4)5/h31-32H,6-30,36H2,1-5H3,(H,39,40)/p-1/t31?,32-/m0/s1
InChIKeyPWKSREOBEDAAOM-JYUUXGOASA-M
MW662.91 g/mol
LogP8.80
Rot. Bonds31

About 2-aminoethyl [(2S)-3-(12,12-dimethyltridecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] phosphate

2-aminoethyl [(2S)-3-(12,12-dimethyltridecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] phosphate (PubChem CID 176746411) has the molecular formula C35H69NO8P- and a molecular weight of 662.91 g/mol. Its IUPAC name is 2-aminoethyl [(2S)-3-(12,12-dimethyltridecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] phosphate.

Molecular Properties

Compound Name2-aminoethyl [(2S)-3-(12,12-dimethyltridecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] phosphate
PubChem CID176746411
Molecular FormulaC35H69NO8P-
Molecular Weight662.91 g/mol
Exact Mass662.48
IUPAC Name2-aminoethyl [(2S)-3-(12,12-dimethyltridecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] phosphate
SMILESCCC(C)CCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC(C)(C)C)COP(=O)([O-])OCCN
InChIInChI=1S/C35H70NO8P/c1-6-31(2)23-19-15-11-7-8-13-17-21-25-34(38)44-32(30-43-45(39,40)42-28-27-36)29-41-33(37)24-20-16-12-9-10-14-18-22-26-35(3,4)5/h31-32H,6-30,36H2,1-5H3,(H,39,40)/p-1/t31?,32-/m0/s1
InChIKeyPWKSREOBEDAAOM-JYUUXGOASA-M
XLogP8.80
TPSA137.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.91
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-azaniumylethyl [(2S)-3-(12,12-dimethyltridecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] phosphate
CID 176746519
2-aminoethyl [(2R)-2,3-di(octadecanoyloxy)propyl] phosphate
CID 101048357
2-azaniumylethyl [(2S)-3-(12-methyltetradecanoyloxy)-2-pentadecanoyloxypropyl] phosphate
CID 176746524
[(2R)-3-hexadecanoyloxy-2-[(12R)-12-methyltetradecanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172897709
[(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(12,12-dimethyltridecanoyloxy)propan-2-yl] pentadecanoate
CID 176746409
2-(tert-butylamino)ethyl [2-(12,12-dimethyltridecanoyloxy)-3-hexadecanoyloxypropyl] phosphate
CID 170672613
[(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 12-methyltetradecanoate
CID 176746511
3-aminopropyl [(2S)-3-hexadecanoyloxy-2-pentadecanoyloxypropyl] phosphate
CID 176746406
2-aminoethyl [(2R)-2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
CID 101348629
[(2S)-2,3-bis(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
CID 131777373
[(2R)-1-(18-methylicosanoyloxy)-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate
CID 131811610
[(2R)-2,3-bis(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
CID 131774931

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [(2S)-3-(12,12-dimethyltridecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] phosphate?
The IUPAC name of 2-aminoethyl [(2S)-3-(12,12-dimethyltridecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] phosphate (CID 176746411) is 2-aminoethyl [(2S)-3-(12,12-dimethyltridecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] phosphate.
What is the SMILES notation for 2-aminoethyl [(2S)-3-(12,12-dimethyltridecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] phosphate?
The canonical SMILES for 2-aminoethyl [(2S)-3-(12,12-dimethyltridecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] phosphate is CCC(C)CCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC(C)(C)C)COP(=O)([O-])OCCN.
What is the InChIKey of 2-aminoethyl [(2S)-3-(12,12-dimethyltridecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] phosphate?
The InChIKey is PWKSREOBEDAAOM-JYUUXGOASA-M. The full InChI is InChI=1S/C35H70NO8P/c1-6-31(2)23-19-15-11-7-8-13-17-21-25-34(38)44-32(30-43-45(39,40)42-28-27-36)29-41-33(37)24-20-16-12-9-10-14-18-22-26-35(3,4)5/h31-32H,6-30,36H2,1-5H3,(H,39,40)/p-1/t31?,32-/m0/s1.
What are the key properties of 2-aminoethyl [(2S)-3-(12,12-dimethyltridecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] phosphate?
2-aminoethyl [(2S)-3-(12,12-dimethyltridecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] phosphate has a molecular weight of 662.91 g/mol, XLogP of 8.80, 31 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [(2S)-3-(12,12-dimethyltridecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] phosphate is sourced from PubChem (CID 176746411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).