2-(12-aminododecanoylamino)ethyl [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate

C53H100N2O9P- — CID 59984017

IUPAC2-(12-aminododecanoylamino)ethyl [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C53H101N2O9P/c1-3-5-7-9-11-13-15-17-19-21-23-27-31-35-39-43-52(57)61-48-50(64-53(58)44-40-36-32-28-24-22-20-18-16-14-12-10-8-6-4-2)49-63-65(59,60)62-47-46-55-51(56)42-38-34-30-26-25-29-33-37-41-45-54/h17-20,50H,3-16,21-49,54H2,1-2H3,(H,55,56)(H,59,60)/p-1/b19-17-,20-18-/t50-/m1/s1
InChIKeyHOOLPMPNZPBWNI-WSPRLCGESA-M
MW940.36 g/mol
LogP13.99
Rot. Bonds51

About 2-(12-aminododecanoylamino)ethyl [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate

2-(12-aminododecanoylamino)ethyl [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate (PubChem CID 59984017) has the molecular formula C53H100N2O9P- and a molecular weight of 940.36 g/mol. Its IUPAC name is 2-(12-aminododecanoylamino)ethyl [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate.

Molecular Properties

Compound Name2-(12-aminododecanoylamino)ethyl [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate
PubChem CID59984017
Molecular FormulaC53H100N2O9P-
Molecular Weight940.36 g/mol
Exact Mass939.72
IUPAC Name2-(12-aminododecanoylamino)ethyl [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C53H101N2O9P/c1-3-5-7-9-11-13-15-17-19-21-23-27-31-35-39-43-52(57)61-48-50(64-53(58)44-40-36-32-28-24-22-20-18-16-14-12-10-8-6-4-2)49-63-65(59,60)62-47-46-55-51(56)42-38-34-30-26-25-29-33-37-41-45-54/h17-20,50H,3-16,21-49,54H2,1-2H3,(H,55,56)(H,59,60)/p-1/b19-17-,20-18-/t50-/m1/s1
InChIKeyHOOLPMPNZPBWNI-WSPRLCGESA-M
XLogP13.99
TPSA166.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds51
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.36
LogP ≤ 513.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(hexadecanoylamino)ethyl phosphate
CID 86289463
azanium [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(hexadecanoylamino)ethyl phosphate
CID 172897774
[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(octanoylamino)ethyl phosphate
CID 91666433
CID 75250409
CID 75250409
disodium;5-[2-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy-oxidophosphoryl]oxyethylamino]-5-oxopentanoate
CID 11263066
2,3-di(octadecanoyloxy)propyl 2-(pentanoylamino)ethyl phosphate
CID 158908155
[3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate
CID 75250395
2-(6-azaniumylhexanoylamino)ethyl 2,3-di(hexadecanoyloxy)propyl phosphate
CID 75250396
2-aminoethyl [(2R)-2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
CID 101348629
2,3-di(octadecanoyloxy)propyl 2-(4-methoxybutanoylamino)ethyl phosphate
CID 160658470
2-(3-carboxypropanoylamino)ethyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate
CID 165429914
azanium [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] [(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate
CID 159642655

Frequently Asked Questions

What is the IUPAC name of 2-(12-aminododecanoylamino)ethyl [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate?
The IUPAC name of 2-(12-aminododecanoylamino)ethyl [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate (CID 59984017) is 2-(12-aminododecanoylamino)ethyl [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate.
What is the SMILES notation for 2-(12-aminododecanoylamino)ethyl [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate?
The canonical SMILES for 2-(12-aminododecanoylamino)ethyl [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 2-(12-aminododecanoylamino)ethyl [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate?
The InChIKey is HOOLPMPNZPBWNI-WSPRLCGESA-M. The full InChI is InChI=1S/C53H101N2O9P/c1-3-5-7-9-11-13-15-17-19-21-23-27-31-35-39-43-52(57)61-48-50(64-53(58)44-40-36-32-28-24-22-20-18-16-14-12-10-8-6-4-2)49-63-65(59,60)62-47-46-55-51(56)42-38-34-30-26-25-29-33-37-41-45-54/h17-20,50H,3-16,21-49,54H2,1-2H3,(H,55,56)(H,59,60)/p-1/b19-17-,20-18-/t50-/m1/s1.
What are the key properties of 2-(12-aminododecanoylamino)ethyl [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate?
2-(12-aminododecanoylamino)ethyl [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate has a molecular weight of 940.36 g/mol, XLogP of 13.99, 51 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-aminododecanoylamino)ethyl [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate is sourced from PubChem (CID 59984017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).