2-[[2-butoxy-3-(dodecanoylamino)propoxy]-methoxyphosphoryl]oxyethyl-trimethylazanium

C25H54N2O6P+ — CID 59547823

IUPAC2-[[2-butoxy-3-(dodecanoylamino)propoxy]-methoxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCC(=O)NCC(COP(=O)(OC)OCC[N+](C)(C)C)OCCCC
InChIInChI=1S/C25H53N2O6P/c1-7-9-11-12-13-14-15-16-17-18-25(28)26-22-24(31-20-10-8-2)23-33-34(29,30-6)32-21-19-27(3,4)5/h24H,7-23H2,1-6H3/p+1
InChIKeyXFJRLOITCOWEQS-UHFFFAOYSA-O
MW509.69 g/mol
LogP5.70
Rot. Bonds24

About 2-[[2-butoxy-3-(dodecanoylamino)propoxy]-methoxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-butoxy-3-(dodecanoylamino)propoxy]-methoxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 59547823) has the molecular formula C25H54N2O6P+ and a molecular weight of 509.69 g/mol. Its IUPAC name is 2-[[2-butoxy-3-(dodecanoylamino)propoxy]-methoxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[2-butoxy-3-(dodecanoylamino)propoxy]-methoxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID59547823
Molecular FormulaC25H54N2O6P+
Molecular Weight509.69 g/mol
Exact Mass509.37
IUPAC Name2-[[2-butoxy-3-(dodecanoylamino)propoxy]-methoxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCC(=O)NCC(COP(=O)(OC)OCC[N+](C)(C)C)OCCCC
InChIInChI=1S/C25H53N2O6P/c1-7-9-11-12-13-14-15-16-17-18-25(28)26-22-24(31-20-10-8-2)23-33-34(29,30-6)32-21-19-27(3,4)5/h24H,7-23H2,1-6H3/p+1
InChIKeyXFJRLOITCOWEQS-UHFFFAOYSA-O
XLogP5.70
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.69
LogP ≤ 55.70
H-Bond Donors ≤ 51
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

2-[[3-(decanoylamino)-2-dodecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 514210
[3-(dodecanoylamino)-2-nonoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10875437
[3-(octadecanoylamino)-2-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 514201
[3-(dodecanoylamino)-2-heptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 11082068
2-[[(2S)-2-ethoxy-3-(hexadecanoylamino)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 6603841
1,3-bis(dodecanoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 66556522
2-[2,3-di(octadecanoyloxy)propoxy-methoxyphosphoryl]oxyethyl-trimethylazanium
CID 123521812
[1-(butanoylamino)-3-(heptadecanoylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 155787714
2-bromoethyl [3-(icosanoylamino)-2-nonoxypropyl] hydrogen phosphate
CID 10974508
2-[3-decanoyloxypropoxy(methoxy)phosphoryl]oxyethyl-trimethylazanium
CID 168891190
N-(3-hydroxy-2-pentoxypropyl)dodecanamide
CID 10969961
N-(3-hydroxy-2-pentoxypropyl)hexanamide
CID 11832137

Frequently Asked Questions

What is the IUPAC name of 2-[[2-butoxy-3-(dodecanoylamino)propoxy]-methoxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[2-butoxy-3-(dodecanoylamino)propoxy]-methoxyphosphoryl]oxyethyl-trimethylazanium (CID 59547823) is 2-[[2-butoxy-3-(dodecanoylamino)propoxy]-methoxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[2-butoxy-3-(dodecanoylamino)propoxy]-methoxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[2-butoxy-3-(dodecanoylamino)propoxy]-methoxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCC(=O)NCC(COP(=O)(OC)OCC[N+](C)(C)C)OCCCC.
What is the InChIKey of 2-[[2-butoxy-3-(dodecanoylamino)propoxy]-methoxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is XFJRLOITCOWEQS-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H53N2O6P/c1-7-9-11-12-13-14-15-16-17-18-25(28)26-22-24(31-20-10-8-2)23-33-34(29,30-6)32-21-19-27(3,4)5/h24H,7-23H2,1-6H3/p+1.
What are the key properties of 2-[[2-butoxy-3-(dodecanoylamino)propoxy]-methoxyphosphoryl]oxyethyl-trimethylazanium?
2-[[2-butoxy-3-(dodecanoylamino)propoxy]-methoxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 509.69 g/mol, XLogP of 5.70, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-butoxy-3-(dodecanoylamino)propoxy]-methoxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 59547823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).