disodium;[(2R)-3-(12-aminododecanoyloxy)-2-dodecanoyloxypropyl] phosphate

C27H52NNa2O8P — CID 10940978

IUPACdisodium;[(2R)-3-(12-aminododecanoyloxy)-2-dodecanoyloxypropyl] phosphate
SMILESCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCN)COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C27H54NO8P.2Na/c1-2-3-4-5-6-8-12-15-18-21-27(30)36-25(24-35-37(31,32)33)23-34-26(29)20-17-14-11-9-7-10-13-16-19-22-28;;/h25H,2-24,28H2,1H3,(H2,31,32,33);;/q;2*+1/p-2/t25-;;/m1../s1
InChIKeyJUSZCMUKBZDRPC-KHZPMNTOSA-L
MW595.67 g/mol
LogP-0.92
Rot. Bonds27

About disodium;[(2R)-3-(12-aminododecanoyloxy)-2-dodecanoyloxypropyl] phosphate

disodium;[(2R)-3-(12-aminododecanoyloxy)-2-dodecanoyloxypropyl] phosphate (PubChem CID 10940978) has the molecular formula C27H52NNa2O8P and a molecular weight of 595.67 g/mol. Its IUPAC name is disodium;[(2R)-3-(12-aminododecanoyloxy)-2-dodecanoyloxypropyl] phosphate.

Molecular Properties

Compound Namedisodium;[(2R)-3-(12-aminododecanoyloxy)-2-dodecanoyloxypropyl] phosphate
PubChem CID10940978
Molecular FormulaC27H52NNa2O8P
Molecular Weight595.67 g/mol
Exact Mass595.32
IUPAC Namedisodium;[(2R)-3-(12-aminododecanoyloxy)-2-dodecanoyloxypropyl] phosphate
SMILESCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCN)COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C27H54NO8P.2Na/c1-2-3-4-5-6-8-12-15-18-21-27(30)36-25(24-35-37(31,32)33)23-34-26(29)20-17-14-11-9-7-10-13-16-19-22-28;;/h25H,2-24,28H2,1H3,(H2,31,32,33);;/q;2*+1/p-2/t25-;;/m1../s1
InChIKeyJUSZCMUKBZDRPC-KHZPMNTOSA-L
XLogP-0.92
TPSA151.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.67
LogP ≤ 5-0.92
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'}

Analyze disodium;[(2R)-3-(12-aminododecanoyloxy)-2-dodecanoyloxypropyl] phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-3-heptadecanoyloxy-2-hexadecanoyloxypropyl] phosphate
CID 86583407
[(2R)-2,3-di(decanoyloxy)propyl] phosphate
CID 86289480
[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropyl] phosphate
CID 71627247
2,3-bis(3-aminopropanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate
CID 167346635
bis[2,3-di(octanoyloxy)propyl] phosphate
CID 122371168
3-aminopropyl [(2S)-3-hexadecanoyloxy-2-pentadecanoyloxypropyl] phosphate
CID 176746406
2-aminoethyl [(2R)-2,3-di(octadecanoyloxy)propyl] phosphate
CID 101048357
disodium;[(2S)-3-(14-acetamidotetradecanoyloxy)-2-pentadecanoyloxypropyl] phosphate
CID 59521533
disodium;[(2S)-3-(15-acetamidopentadecanoyloxy)-2-undecanoyloxypropyl] phosphate
CID 59522517
disodium;[(2R)-3-(13-acetamidotridecanoyloxy)-2-octanoyloxypropyl] phosphate
CID 59521490
disodium;[(2S)-3-(16-acetylsulfanylhexadecanoyloxy)-2-tridecanoyloxypropyl] phosphate
CID 59522191
disodium;[(2S)-3-(14-acetamidotetradecanoyloxy)-2-dodecanoyloxypropyl] phosphate
CID 59522042

Frequently Asked Questions

What is the IUPAC name of disodium;[(2R)-3-(12-aminododecanoyloxy)-2-dodecanoyloxypropyl] phosphate?
The IUPAC name of disodium;[(2R)-3-(12-aminododecanoyloxy)-2-dodecanoyloxypropyl] phosphate (CID 10940978) is disodium;[(2R)-3-(12-aminododecanoyloxy)-2-dodecanoyloxypropyl] phosphate.
What is the SMILES notation for disodium;[(2R)-3-(12-aminododecanoyloxy)-2-dodecanoyloxypropyl] phosphate?
The canonical SMILES for disodium;[(2R)-3-(12-aminododecanoyloxy)-2-dodecanoyloxypropyl] phosphate is CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCN)COP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;[(2R)-3-(12-aminododecanoyloxy)-2-dodecanoyloxypropyl] phosphate?
The InChIKey is JUSZCMUKBZDRPC-KHZPMNTOSA-L. The full InChI is InChI=1S/C27H54NO8P.2Na/c1-2-3-4-5-6-8-12-15-18-21-27(30)36-25(24-35-37(31,32)33)23-34-26(29)20-17-14-11-9-7-10-13-16-19-22-28;;/h25H,2-24,28H2,1H3,(H2,31,32,33);;/q;2*+1/p-2/t25-;;/m1../s1.
What are the key properties of disodium;[(2R)-3-(12-aminododecanoyloxy)-2-dodecanoyloxypropyl] phosphate?
disodium;[(2R)-3-(12-aminododecanoyloxy)-2-dodecanoyloxypropyl] phosphate has a molecular weight of 595.67 g/mol, XLogP of -0.92, 27 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2R)-3-(12-aminododecanoyloxy)-2-dodecanoyloxypropyl] phosphate is sourced from PubChem (CID 10940978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).