2-[[3-(decanoylamino)-2-dodecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C30H64N2O6P+ — CID 514210

IUPAC2-[[3-(decanoylamino)-2-dodecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCOC(CNC(=O)CCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C30H63N2O6P/c1-6-8-10-12-14-15-16-18-20-22-25-36-29(28-38-39(34,35)37-26-24-32(3,4)5)27-31-30(33)23-21-19-17-13-11-9-7-2/h29H,6-28H2,1-5H3,(H-,31,33,34,35)/p+1
InChIKeyBTCLKQOXONZJCM-UHFFFAOYSA-O
MW579.82 g/mol
LogP7.39
Rot. Bonds29

About 2-[[3-(decanoylamino)-2-dodecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-(decanoylamino)-2-dodecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 514210) has the molecular formula C30H64N2O6P+ and a molecular weight of 579.82 g/mol. Its IUPAC name is 2-[[3-(decanoylamino)-2-dodecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[3-(decanoylamino)-2-dodecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID514210
Molecular FormulaC30H64N2O6P+
Molecular Weight579.82 g/mol
Exact Mass579.45
IUPAC Name2-[[3-(decanoylamino)-2-dodecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCOC(CNC(=O)CCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C30H63N2O6P/c1-6-8-10-12-14-15-16-18-20-22-25-36-29(28-38-39(34,35)37-26-24-32(3,4)5)27-31-30(33)23-21-19-17-13-11-9-7-2/h29H,6-28H2,1-5H3,(H-,31,33,34,35)/p+1
InChIKeyBTCLKQOXONZJCM-UHFFFAOYSA-O
XLogP7.39
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.82
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[[(2S)-2-ethoxy-3-(hexadecanoylamino)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 6603841
[3-(dodecanoylamino)-2-nonoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10875437
[3-(octadecanoylamino)-2-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 514201
2-bromoethyl [3-(icosanoylamino)-2-nonoxypropyl] hydrogen phosphate
CID 10974508
2-[[2-butoxy-3-(dodecanoylamino)propoxy]-methoxyphosphoryl]oxyethyl-trimethylazanium
CID 59547823
2-bromoethyl [3-(butanoylamino)-2-nonadecoxypropyl] hydrogen phosphate
CID 11124937
2-[[(2R)-3-hexadecanoyloxy-2-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 135397771
2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 137333771
2-[[(2R)-2-(6-carboxyhexoxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87144070
1,3-bis(dodecanoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 66556522
2-[[2-(4-carboxybutoxy)-3-(15-carboxypentadecoxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 46194598
2-[[(2R)-2-(ethylcarbamoyloxy)-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 101270712

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(decanoylamino)-2-dodecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[3-(decanoylamino)-2-dodecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 514210) is 2-[[3-(decanoylamino)-2-dodecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[3-(decanoylamino)-2-dodecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[3-(decanoylamino)-2-dodecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCOC(CNC(=O)CCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[3-(decanoylamino)-2-dodecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is BTCLKQOXONZJCM-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H63N2O6P/c1-6-8-10-12-14-15-16-18-20-22-25-36-29(28-38-39(34,35)37-26-24-32(3,4)5)27-31-30(33)23-21-19-17-13-11-9-7-2/h29H,6-28H2,1-5H3,(H-,31,33,34,35)/p+1.
What are the key properties of 2-[[3-(decanoylamino)-2-dodecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[3-(decanoylamino)-2-dodecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 579.82 g/mol, XLogP of 7.39, 29 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(decanoylamino)-2-dodecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 514210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).