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

C21H29N4O6P — CID 44577652

IUPAC[3-(benzotriazol-1-ylmethoxy)-2-phenoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OCC(COCn1nnc2ccccc21)Oc1ccccc1
InChIInChI=1S/C21H29N4O6P/c1-25(2,3)13-14-29-32(26,27)30-16-19(31-18-9-5-4-6-10-18)15-28-17-24-21-12-8-7-11-20(21)22-23-24/h4-12,19H,13-17H2,1-3H3
InChIKeyQSUJRXZCWDXNGJ-UHFFFAOYSA-N
MW464.46 g/mol
LogP2.06
Rot. Bonds13

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

[3-(benzotriazol-1-ylmethoxy)-2-phenoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 44577652) has the molecular formula C21H29N4O6P and a molecular weight of 464.46 g/mol. Its IUPAC name is [3-(benzotriazol-1-ylmethoxy)-2-phenoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[3-(benzotriazol-1-ylmethoxy)-2-phenoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID44577652
Molecular FormulaC21H29N4O6P
Molecular Weight464.46 g/mol
Exact Mass464.18
IUPAC Name[3-(benzotriazol-1-ylmethoxy)-2-phenoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OCC(COCn1nnc2ccccc21)Oc1ccccc1
InChIInChI=1S/C21H29N4O6P/c1-25(2,3)13-14-29-32(26,27)30-16-19(31-18-9-5-4-6-10-18)15-28-17-24-21-12-8-7-11-20(21)22-23-24/h4-12,19H,13-17H2,1-3H3
InChIKeyQSUJRXZCWDXNGJ-UHFFFAOYSA-N
XLogP2.06
TPSA107.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-(3-(Benzotriazol-1-yl)propyl)-1-(2-methoxyphenyl)piperazine
CID 133001
1-(Phenoxymethyl)-1H-benzotriazole
CID 640750
1-[2-(2-methoxyphenoxy)ethyl]-1H-benzotriazole
CID 2986283
1-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-1H-benzotriazole
CID 10090259
1-[2-(2-ethoxyphenoxy)ethyl]-1H-1,2,3-benzotriazole
CID 803394
1-(1-Benzotriazolyl)-3-(2-methylphenoxy)-2-propanol
CID 3133140
1-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-1H-benzotriazole
CID 10042704
1-[4-[2-(Benzotriazol-1-yl)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 44364942
[3-(Benzotriazol-1-ylmethoxy)-2-phenylmethoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 44578058
1-[2-(2-phenoxyethoxy)ethyl]-1H-1,2,3-benzotriazole
CID 2506464
Cambridge id 6882642
CID 2917664
1-[4-(2-methoxyphenoxy)butyl]-1H-1,2,3-benzotriazole
CID 20425715

Frequently Asked Questions

What is the IUPAC name of [3-(benzotriazol-1-ylmethoxy)-2-phenoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [3-(benzotriazol-1-ylmethoxy)-2-phenoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 44577652) is [3-(benzotriazol-1-ylmethoxy)-2-phenoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [3-(benzotriazol-1-ylmethoxy)-2-phenoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [3-(benzotriazol-1-ylmethoxy)-2-phenoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is C[N+](C)(C)CCOP(=O)([O-])OCC(COCn1nnc2ccccc21)Oc1ccccc1.
What is the InChIKey of [3-(benzotriazol-1-ylmethoxy)-2-phenoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is QSUJRXZCWDXNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N4O6P/c1-25(2,3)13-14-29-32(26,27)30-16-19(31-18-9-5-4-6-10-18)15-28-17-24-21-12-8-7-11-20(21)22-23-24/h4-12,19H,13-17H2,1-3H3.
What are the key properties of [3-(benzotriazol-1-ylmethoxy)-2-phenoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[3-(benzotriazol-1-ylmethoxy)-2-phenoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 464.46 g/mol, XLogP of 2.06, 13 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-phenoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 44577652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).