2-bromoethyl [3-(icosanoylamino)-2-nonoxypropyl] hydrogen phosphate

C34H69BrNO6P — CID 10974508

IUPAC2-bromoethyl [3-(icosanoylamino)-2-nonoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)NCC(COP(=O)(O)OCCBr)OCCCCCCCCC
InChIInChI=1S/C34H69BrNO6P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-34(37)36-31-33(32-42-43(38,39)41-30-28-35)40-29-26-24-22-10-8-6-4-2/h33H,3-32H2,1-2H3,(H,36,37)(H,38,39)
InChIKeyNZKIKZUXOBHGJM-UHFFFAOYSA-N
MW698.80 g/mol
LogP10.81
Rot. Bonds35

About 2-bromoethyl [3-(icosanoylamino)-2-nonoxypropyl] hydrogen phosphate

2-bromoethyl [3-(icosanoylamino)-2-nonoxypropyl] hydrogen phosphate (PubChem CID 10974508) has the molecular formula C34H69BrNO6P and a molecular weight of 698.80 g/mol. Its IUPAC name is 2-bromoethyl [3-(icosanoylamino)-2-nonoxypropyl] hydrogen phosphate.

Molecular Properties

Compound Name2-bromoethyl [3-(icosanoylamino)-2-nonoxypropyl] hydrogen phosphate
PubChem CID10974508
Molecular FormulaC34H69BrNO6P
Molecular Weight698.80 g/mol
Exact Mass697.40
IUPAC Name2-bromoethyl [3-(icosanoylamino)-2-nonoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)NCC(COP(=O)(O)OCCBr)OCCCCCCCCC
InChIInChI=1S/C34H69BrNO6P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-34(37)36-31-33(32-42-43(38,39)41-30-28-35)40-29-26-24-22-10-8-6-4-2/h33H,3-32H2,1-2H3,(H,36,37)(H,38,39)
InChIKeyNZKIKZUXOBHGJM-UHFFFAOYSA-N
XLogP10.81
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.80
LogP ≤ 510.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromoethyl [3-(butanoylamino)-2-nonadecoxypropyl] hydrogen phosphate
CID 11124937
2-[[3-(decanoylamino)-2-dodecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 514210
2-[[(2S)-2-ethoxy-3-(hexadecanoylamino)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 6603841
N-(2-heptoxy-3-hydroxypropyl)tetradecanamide
CID 10971372
N-(3-hydroxy-2-pentoxypropyl)dodecanamide
CID 10969961
[3-(dodecanoylamino)-2-heptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 11082068
[3-(octadecanoylamino)-2-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 514201
[3-(dodecanoylamino)-2-nonoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10875437
N-(3-hydroxy-2-pentoxypropyl)hexanamide
CID 11832137
[(2R)-1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-decoxypropan-2-yl] acetate
CID 125496986
2-[[2-butoxy-3-(dodecanoylamino)propoxy]-methoxyphosphoryl]oxyethyl-trimethylazanium
CID 59547823
1,3-bis(octadecanoylamino)propan-2-yl 2-[2-[2-[2-[2-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate
CID 87267769

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl [3-(icosanoylamino)-2-nonoxypropyl] hydrogen phosphate?
The IUPAC name of 2-bromoethyl [3-(icosanoylamino)-2-nonoxypropyl] hydrogen phosphate (CID 10974508) is 2-bromoethyl [3-(icosanoylamino)-2-nonoxypropyl] hydrogen phosphate.
What is the SMILES notation for 2-bromoethyl [3-(icosanoylamino)-2-nonoxypropyl] hydrogen phosphate?
The canonical SMILES for 2-bromoethyl [3-(icosanoylamino)-2-nonoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCCC(=O)NCC(COP(=O)(O)OCCBr)OCCCCCCCCC.
What is the InChIKey of 2-bromoethyl [3-(icosanoylamino)-2-nonoxypropyl] hydrogen phosphate?
The InChIKey is NZKIKZUXOBHGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H69BrNO6P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-34(37)36-31-33(32-42-43(38,39)41-30-28-35)40-29-26-24-22-10-8-6-4-2/h33H,3-32H2,1-2H3,(H,36,37)(H,38,39).
What are the key properties of 2-bromoethyl [3-(icosanoylamino)-2-nonoxypropyl] hydrogen phosphate?
2-bromoethyl [3-(icosanoylamino)-2-nonoxypropyl] hydrogen phosphate has a molecular weight of 698.80 g/mol, XLogP of 10.81, 35 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl [3-(icosanoylamino)-2-nonoxypropyl] hydrogen phosphate is sourced from PubChem (CID 10974508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).