(2-methoxycarbonyloxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

C17H28NO8P — CID 70477758

IUPAC(2-methoxycarbonyloxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCOC(=O)OC(COCc1ccccc1)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C17H28NO8P/c1-18(2,3)10-11-24-27(20,21)25-14-16(26-17(19)22-4)13-23-12-15-8-6-5-7-9-15/h5-9,16H,10-14H2,1-4H3
InChIKeyCSSXFUNSSRVHHB-UHFFFAOYSA-N
MW405.38 g/mol
LogP1.56
Rot. Bonds12

About (2-methoxycarbonyloxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

(2-methoxycarbonyloxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 70477758) has the molecular formula C17H28NO8P and a molecular weight of 405.38 g/mol. Its IUPAC name is (2-methoxycarbonyloxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name(2-methoxycarbonyloxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID70477758
Molecular FormulaC17H28NO8P
Molecular Weight405.38 g/mol
Exact Mass405.16
IUPAC Name(2-methoxycarbonyloxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCOC(=O)OC(COCc1ccccc1)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C17H28NO8P/c1-18(2,3)10-11-24-27(20,21)25-14-16(26-17(19)22-4)13-23-12-15-8-6-5-7-9-15/h5-9,16H,10-14H2,1-4H3
InChIKeyCSSXFUNSSRVHHB-UHFFFAOYSA-N
XLogP1.56
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methoxycarbonyloxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of (2-methoxycarbonyloxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (CID 70477758) is (2-methoxycarbonyloxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for (2-methoxycarbonyloxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for (2-methoxycarbonyloxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is COC(=O)OC(COCc1ccccc1)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of (2-methoxycarbonyloxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is CSSXFUNSSRVHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28NO8P/c1-18(2,3)10-11-24-27(20,21)25-14-16(26-17(19)22-4)13-23-12-15-8-6-5-7-9-15/h5-9,16H,10-14H2,1-4H3.
What are the key properties of (2-methoxycarbonyloxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
(2-methoxycarbonyloxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 405.38 g/mol, XLogP of 1.56, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxycarbonyloxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 70477758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).