1-[di(octadecanoyl)amino]propan-2-yl dihydrogen phosphate

C39H78NO6P — CID 146675057

IUPAC1-[di(octadecanoyl)amino]propan-2-yl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)N(CC(C)OP(=O)(O)O)C(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C39H78NO6P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(41)40(36-37(3)46-47(43,44)45)39(42)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h37H,4-36H2,1-3H3,(H2,43,44,45)
InChIKeyYMXSFRZQFSDWRI-UHFFFAOYSA-N
MW688.03 g/mol
LogP12.36
Rot. Bonds36

About 1-[di(octadecanoyl)amino]propan-2-yl dihydrogen phosphate

1-[di(octadecanoyl)amino]propan-2-yl dihydrogen phosphate (PubChem CID 146675057) has the molecular formula C39H78NO6P and a molecular weight of 688.03 g/mol. Its IUPAC name is 1-[di(octadecanoyl)amino]propan-2-yl dihydrogen phosphate.

Molecular Properties

Compound Name1-[di(octadecanoyl)amino]propan-2-yl dihydrogen phosphate
PubChem CID146675057
Molecular FormulaC39H78NO6P
Molecular Weight688.03 g/mol
Exact Mass687.56
IUPAC Name1-[di(octadecanoyl)amino]propan-2-yl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)N(CC(C)OP(=O)(O)O)C(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C39H78NO6P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(41)40(36-37(3)46-47(43,44)45)39(42)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h37H,4-36H2,1-3H3,(H2,43,44,45)
InChIKeyYMXSFRZQFSDWRI-UHFFFAOYSA-N
XLogP12.36
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.03
LogP ≤ 512.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[2-[di(hexadecanoyl)amino]ethyl]-N-octadecanoyloctadecanamide
CID 88723391
N,N-bis(2-hydroxypropyl)docosanamide
CID 102118847
[amino(tetradecanoyl)amino] dihydrogen phosphate
CID 57256058
1-[bis(2-methylprop-2-enoyl)amino]propan-2-yl dihydrogen phosphate
CID 90421590
2-[2-methylpropyl(octanoyl)amino]acetic acid
CID 62032998
(20,21-dihydroxy-18,22-dioxononatriacontan-19-yl) dihydrogen phosphate
CID 139927067
4-octadecylsulfanylpentan-2-yl dihydrogen phosphate
CID 88719780
sodium;N-ethyl-N-undecanoylundecanamide;hydride
CID 173159792
10-hydroxy-9-phosphonooxyoctadecanoic acid
CID 74089767
2-(1-phosphonooxyethoxy)ethyl icosanoate
CID 18436586
2-(1-phosphonooxyethoxy)ethyl hexadecanoate
CID 18436590
2-methyldodecan-5-yl dihydrogen phosphate
CID 23120845

Frequently Asked Questions

What is the IUPAC name of 1-[di(octadecanoyl)amino]propan-2-yl dihydrogen phosphate?
The IUPAC name of 1-[di(octadecanoyl)amino]propan-2-yl dihydrogen phosphate (CID 146675057) is 1-[di(octadecanoyl)amino]propan-2-yl dihydrogen phosphate.
What is the SMILES notation for 1-[di(octadecanoyl)amino]propan-2-yl dihydrogen phosphate?
The canonical SMILES for 1-[di(octadecanoyl)amino]propan-2-yl dihydrogen phosphate is CCCCCCCCCCCCCCCCCC(=O)N(CC(C)OP(=O)(O)O)C(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-[di(octadecanoyl)amino]propan-2-yl dihydrogen phosphate?
The InChIKey is YMXSFRZQFSDWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H78NO6P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(41)40(36-37(3)46-47(43,44)45)39(42)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h37H,4-36H2,1-3H3,(H2,43,44,45).
What are the key properties of 1-[di(octadecanoyl)amino]propan-2-yl dihydrogen phosphate?
1-[di(octadecanoyl)amino]propan-2-yl dihydrogen phosphate has a molecular weight of 688.03 g/mol, XLogP of 12.36, 36 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[di(octadecanoyl)amino]propan-2-yl dihydrogen phosphate is sourced from PubChem (CID 146675057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).