3-(3,4-dihydroxyphenyl)propyl 2-[3-(3,4-dihydroxyphenyl)propyl-dimethylazaniumyl]ethyl phosphate

C22H32NO8P — CID 145286119

IUPAC3-(3,4-dihydroxyphenyl)propyl 2-[3-(3,4-dihydroxyphenyl)propyl-dimethylazaniumyl]ethyl phosphate
SMILESC[N+](C)(CCCc1ccc(O)c(O)c1)CCOP(=O)([O-])OCCCc1ccc(O)c(O)c1
InChIInChI=1S/C22H32NO8P/c1-23(2,11-3-5-17-7-9-19(24)21(26)15-17)12-14-31-32(28,29)30-13-4-6-18-8-10-20(25)22(27)16-18/h7-10,15-16H,3-6,11-14H2,1-2H3,(H4-,24,25,26,27,28,29)
InChIKeyDMJZDAAIKAEKTE-UHFFFAOYSA-N
MW469.47 g/mol
LogP2.65
Rot. Bonds13

About 3-(3,4-dihydroxyphenyl)propyl 2-[3-(3,4-dihydroxyphenyl)propyl-dimethylazaniumyl]ethyl phosphate

3-(3,4-dihydroxyphenyl)propyl 2-[3-(3,4-dihydroxyphenyl)propyl-dimethylazaniumyl]ethyl phosphate (PubChem CID 145286119) has the molecular formula C22H32NO8P and a molecular weight of 469.47 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)propyl 2-[3-(3,4-dihydroxyphenyl)propyl-dimethylazaniumyl]ethyl phosphate.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)propyl 2-[3-(3,4-dihydroxyphenyl)propyl-dimethylazaniumyl]ethyl phosphate
PubChem CID145286119
Molecular FormulaC22H32NO8P
Molecular Weight469.47 g/mol
Exact Mass469.19
IUPAC Name3-(3,4-dihydroxyphenyl)propyl 2-[3-(3,4-dihydroxyphenyl)propyl-dimethylazaniumyl]ethyl phosphate
SMILESC[N+](C)(CCCc1ccc(O)c(O)c1)CCOP(=O)([O-])OCCCc1ccc(O)c(O)c1
InChIInChI=1S/C22H32NO8P/c1-23(2,11-3-5-17-7-9-19(24)21(26)15-17)12-14-31-32(28,29)30-13-4-6-18-8-10-20(25)22(27)16-18/h7-10,15-16H,3-6,11-14H2,1-2H3,(H4-,24,25,26,27,28,29)
InChIKeyDMJZDAAIKAEKTE-UHFFFAOYSA-N
XLogP2.65
TPSA139.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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 3-(3,4-dihydroxyphenyl)propyl 2-[3-(3,4-dihydroxyphenyl)propyl-dimethylazaniumyl]ethyl phosphate?
The IUPAC name of 3-(3,4-dihydroxyphenyl)propyl 2-[3-(3,4-dihydroxyphenyl)propyl-dimethylazaniumyl]ethyl phosphate (CID 145286119) is 3-(3,4-dihydroxyphenyl)propyl 2-[3-(3,4-dihydroxyphenyl)propyl-dimethylazaniumyl]ethyl phosphate.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)propyl 2-[3-(3,4-dihydroxyphenyl)propyl-dimethylazaniumyl]ethyl phosphate?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)propyl 2-[3-(3,4-dihydroxyphenyl)propyl-dimethylazaniumyl]ethyl phosphate is C[N+](C)(CCCc1ccc(O)c(O)c1)CCOP(=O)([O-])OCCCc1ccc(O)c(O)c1.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)propyl 2-[3-(3,4-dihydroxyphenyl)propyl-dimethylazaniumyl]ethyl phosphate?
The InChIKey is DMJZDAAIKAEKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32NO8P/c1-23(2,11-3-5-17-7-9-19(24)21(26)15-17)12-14-31-32(28,29)30-13-4-6-18-8-10-20(25)22(27)16-18/h7-10,15-16H,3-6,11-14H2,1-2H3,(H4-,24,25,26,27,28,29).
What are the key properties of 3-(3,4-dihydroxyphenyl)propyl 2-[3-(3,4-dihydroxyphenyl)propyl-dimethylazaniumyl]ethyl phosphate?
3-(3,4-dihydroxyphenyl)propyl 2-[3-(3,4-dihydroxyphenyl)propyl-dimethylazaniumyl]ethyl phosphate has a molecular weight of 469.47 g/mol, XLogP of 2.65, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)propyl 2-[3-(3,4-dihydroxyphenyl)propyl-dimethylazaniumyl]ethyl phosphate is sourced from PubChem (CID 145286119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).