[2-[8-(2-aminophenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium

C21H38N2O7P+ — CID 22407918

IUPAC[2-[8-(2-aminophenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)OP(=O)(O)OCCCCCCCCOc1ccccc1N
InChIInChI=1S/C21H37N2O7P/c1-23(2,3)17-18(16-21(24)25)30-31(26,27)29-15-11-7-5-4-6-10-14-28-20-13-9-8-12-19(20)22/h8-9,12-13,18H,4-7,10-11,14-17,22H2,1-3H3,(H-,24,25,26,27)/p+1
InChIKeyCOTIVENRKYQGKG-UHFFFAOYSA-O
MW461.52 g/mol
LogP3.67
Rot. Bonds17

About [2-[8-(2-aminophenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium

[2-[8-(2-aminophenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium (PubChem CID 22407918) has the molecular formula C21H38N2O7P+ and a molecular weight of 461.52 g/mol. Its IUPAC name is [2-[8-(2-aminophenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[2-[8-(2-aminophenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium
PubChem CID22407918
Molecular FormulaC21H38N2O7P+
Molecular Weight461.52 g/mol
Exact Mass461.24
IUPAC Name[2-[8-(2-aminophenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)OP(=O)(O)OCCCCCCCCOc1ccccc1N
InChIInChI=1S/C21H37N2O7P/c1-23(2,3)17-18(16-21(24)25)30-31(26,27)29-15-11-7-5-4-6-10-14-28-20-13-9-8-12-19(20)22/h8-9,12-13,18H,4-7,10-11,14-17,22H2,1-3H3,(H-,24,25,26,27)/p+1
InChIKeyCOTIVENRKYQGKG-UHFFFAOYSA-O
XLogP3.67
TPSA128.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 [2-[8-(2-aminophenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium?
The IUPAC name of [2-[8-(2-aminophenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium (CID 22407918) is [2-[8-(2-aminophenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium.
What is the SMILES notation for [2-[8-(2-aminophenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium?
The canonical SMILES for [2-[8-(2-aminophenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium is C[N+](C)(C)CC(CC(=O)O)OP(=O)(O)OCCCCCCCCOc1ccccc1N.
What is the InChIKey of [2-[8-(2-aminophenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium?
The InChIKey is COTIVENRKYQGKG-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H37N2O7P/c1-23(2,3)17-18(16-21(24)25)30-31(26,27)29-15-11-7-5-4-6-10-14-28-20-13-9-8-12-19(20)22/h8-9,12-13,18H,4-7,10-11,14-17,22H2,1-3H3,(H-,24,25,26,27)/p+1.
What are the key properties of [2-[8-(2-aminophenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium?
[2-[8-(2-aminophenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium has a molecular weight of 461.52 g/mol, XLogP of 3.67, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[8-(2-aminophenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium is sourced from PubChem (CID 22407918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).