1,3-bis(pentadecylcarbamoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate

C40H84N5O6P — CID 66556687

IUPAC1,3-bis(pentadecylcarbamoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCNC(=O)NCC(CNC(=O)NCCCCCCCCCCCCCCC)OP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C40H84N5O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-41-39(46)43-36-38(51-52(48,49)50-35-34-45(3,4)5)37-44-40(47)42-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3,(H4-,41,42,43,44,46,47,48,49)
InChIKeyCBNSOJXRKRLZRI-UHFFFAOYSA-N
MW762.11 g/mol
LogP9.34
Rot. Bonds38

About 1,3-bis(pentadecylcarbamoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate

1,3-bis(pentadecylcarbamoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 66556687) has the molecular formula C40H84N5O6P and a molecular weight of 762.11 g/mol. Its IUPAC name is 1,3-bis(pentadecylcarbamoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name1,3-bis(pentadecylcarbamoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID66556687
Molecular FormulaC40H84N5O6P
Molecular Weight762.11 g/mol
Exact Mass761.62
IUPAC Name1,3-bis(pentadecylcarbamoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCNC(=O)NCC(CNC(=O)NCCCCCCCCCCCCCCC)OP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C40H84N5O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-41-39(46)43-36-38(51-52(48,49)50-35-34-45(3,4)5)37-44-40(47)42-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3,(H4-,41,42,43,44,46,47,48,49)
InChIKeyCBNSOJXRKRLZRI-UHFFFAOYSA-N
XLogP9.34
TPSA140.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.11
LogP ≤ 59.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(dodecanoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 66556522
[1-(butanoylamino)-3-(heptadecanoylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 155787714
2-[hydroxy-[2-hydroxy-3-(octadecylcarbamoylamino)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 24802435
[1-(ethoxycarbonylamino)-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23312933
2-[hexadecylcarbamoyl(methyl)amino]ethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 13282830
[1-decoxy-3-(icosylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313145
[1-icosoxy-3-(icosylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313107
[1-(methylamino)-3-tetradecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313023
[1-hexadecoxy-3-(phenylcarbamoylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313019
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88688023
1-hydroxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 13374475
tridecan-3-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 46191184

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(pentadecylcarbamoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 1,3-bis(pentadecylcarbamoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate (CID 66556687) is 1,3-bis(pentadecylcarbamoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 1,3-bis(pentadecylcarbamoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 1,3-bis(pentadecylcarbamoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCNC(=O)NCC(CNC(=O)NCCCCCCCCCCCCCCC)OP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of 1,3-bis(pentadecylcarbamoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is CBNSOJXRKRLZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H84N5O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-41-39(46)43-36-38(51-52(48,49)50-35-34-45(3,4)5)37-44-40(47)42-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3,(H4-,41,42,43,44,46,47,48,49).
What are the key properties of 1,3-bis(pentadecylcarbamoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate?
1,3-bis(pentadecylcarbamoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 762.11 g/mol, XLogP of 9.34, 38 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(pentadecylcarbamoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 66556687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).