[3-(benzotriazol-1-ylmethoxy)-2-butoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C19H33N4O6P — CID 44577660

IUPAC[3-(benzotriazol-1-ylmethoxy)-2-butoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCOC(COCn1nnc2ccccc21)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C19H33N4O6P/c1-5-6-12-27-17(15-29-30(24,25)28-13-11-23(2,3)4)14-26-16-22-19-10-8-7-9-18(19)20-21-22/h7-10,17H,5-6,11-16H2,1-4H3
InChIKeyAXOPJLHHZCBHNN-UHFFFAOYSA-N
MW444.47 g/mol
LogP1.80
Rot. Bonds15

About [3-(benzotriazol-1-ylmethoxy)-2-butoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-(benzotriazol-1-ylmethoxy)-2-butoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 44577660) has the molecular formula C19H33N4O6P and a molecular weight of 444.47 g/mol. Its IUPAC name is [3-(benzotriazol-1-ylmethoxy)-2-butoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[3-(benzotriazol-1-ylmethoxy)-2-butoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID44577660
Molecular FormulaC19H33N4O6P
Molecular Weight444.47 g/mol
Exact Mass444.21
IUPAC Name[3-(benzotriazol-1-ylmethoxy)-2-butoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCOC(COCn1nnc2ccccc21)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C19H33N4O6P/c1-5-6-12-27-17(15-29-30(24,25)28-13-11-23(2,3)4)14-26-16-22-19-10-8-7-9-18(19)20-21-22/h7-10,17H,5-6,11-16H2,1-4H3
InChIKeyAXOPJLHHZCBHNN-UHFFFAOYSA-N
XLogP1.80
TPSA107.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

Analyze [3-(benzotriazol-1-ylmethoxy)-2-butoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-2,3-diheptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779437
(2-hexadecoxy-3-tetradecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779402
2,3-dihexoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 16666988
[(2R)-2-heptadecoxy-3-(14-methylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 177397477
[(2R)-2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779421
[(2R)-2-dodecoxy-3-octylsulfanylpropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 177387854
(2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 5027624
(3-heptanoyloxy-2-heptoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 155619215
[(2R)-2,3-diphenoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 68911842
[3-octadecoxy-2-(1,2-oxazol-3-yloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 14482110
[(2R)-2-hydroperoxy-3-tetradecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172855703
2,3-dihexadecoxypropyl 2-[2-hydroxyethyl(dimethyl)azaniumyl]ethyl phosphate
CID 10676460

Frequently Asked Questions

What is the IUPAC name of [3-(benzotriazol-1-ylmethoxy)-2-butoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [3-(benzotriazol-1-ylmethoxy)-2-butoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 44577660) is [3-(benzotriazol-1-ylmethoxy)-2-butoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [3-(benzotriazol-1-ylmethoxy)-2-butoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [3-(benzotriazol-1-ylmethoxy)-2-butoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCOC(COCn1nnc2ccccc21)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [3-(benzotriazol-1-ylmethoxy)-2-butoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is AXOPJLHHZCBHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N4O6P/c1-5-6-12-27-17(15-29-30(24,25)28-13-11-23(2,3)4)14-26-16-22-19-10-8-7-9-18(19)20-21-22/h7-10,17H,5-6,11-16H2,1-4H3.
What are the key properties of [3-(benzotriazol-1-ylmethoxy)-2-butoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[3-(benzotriazol-1-ylmethoxy)-2-butoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 444.47 g/mol, XLogP of 1.80, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzotriazol-1-ylmethoxy)-2-butoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 44577660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).