2-[2-[4-[(3,4-dihydroxyphenyl)methoxycarbonyl]-6-[2-(dimethylamino)ethoxycarbonyl]-9-ethoxy-2-ethyl-2,4,6,8,8-pentamethyl-9-oxononanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C38H66N2O14P+ — CID 123953643

IUPAC2-[2-[4-[(3,4-dihydroxyphenyl)methoxycarbonyl]-6-[2-(dimethylamino)ethoxycarbonyl]-9-ethoxy-2-ethyl-2,4,6,8,8-pentamethyl-9-oxononanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCOC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(CC)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C)C(=O)OCc1ccc(O)c(O)c1)C(=O)OCCN(C)C
InChIInChI=1S/C38H65N2O14P/c1-13-36(5,32(44)51-21-22-54-55(47,48)53-20-18-40(10,11)12)26-38(7,34(46)52-24-28-15-16-29(41)30(42)23-28)27-37(6,33(45)50-19-17-39(8)9)25-35(3,4)31(43)49-14-2/h15-16,23H,13-14,17-22,24-27H2,1-12H3,(H2-,41,42,47,48)/p+1
InChIKeyYUEPOWKVUHGYTE-UHFFFAOYSA-O
MW805.92 g/mol
LogP4.82
Rot. Bonds25

About 2-[2-[4-[(3,4-dihydroxyphenyl)methoxycarbonyl]-6-[2-(dimethylamino)ethoxycarbonyl]-9-ethoxy-2-ethyl-2,4,6,8,8-pentamethyl-9-oxononanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[2-[4-[(3,4-dihydroxyphenyl)methoxycarbonyl]-6-[2-(dimethylamino)ethoxycarbonyl]-9-ethoxy-2-ethyl-2,4,6,8,8-pentamethyl-9-oxononanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 123953643) has the molecular formula C38H66N2O14P+ and a molecular weight of 805.92 g/mol. Its IUPAC name is 2-[2-[4-[(3,4-dihydroxyphenyl)methoxycarbonyl]-6-[2-(dimethylamino)ethoxycarbonyl]-9-ethoxy-2-ethyl-2,4,6,8,8-pentamethyl-9-oxononanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2-[4-[(3,4-dihydroxyphenyl)methoxycarbonyl]-6-[2-(dimethylamino)ethoxycarbonyl]-9-ethoxy-2-ethyl-2,4,6,8,8-pentamethyl-9-oxononanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID123953643
Molecular FormulaC38H66N2O14P+
Molecular Weight805.92 g/mol
Exact Mass805.42
IUPAC Name2-[2-[4-[(3,4-dihydroxyphenyl)methoxycarbonyl]-6-[2-(dimethylamino)ethoxycarbonyl]-9-ethoxy-2-ethyl-2,4,6,8,8-pentamethyl-9-oxononanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCOC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(CC)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C)C(=O)OCc1ccc(O)c(O)c1)C(=O)OCCN(C)C
InChIInChI=1S/C38H65N2O14P/c1-13-36(5,32(44)51-21-22-54-55(47,48)53-20-18-40(10,11)12)26-38(7,34(46)52-24-28-15-16-29(41)30(42)23-28)27-37(6,33(45)50-19-17-39(8)9)25-35(3,4)31(43)49-14-2/h15-16,23H,13-14,17-22,24-27H2,1-12H3,(H2-,41,42,47,48)/p+1
InChIKeyYUEPOWKVUHGYTE-UHFFFAOYSA-O
XLogP4.82
TPSA204.66 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.92
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[2-[4-[(3,4-dihydroxyphenyl)methoxycarbonyl]-6-[2-(dimethylamino)ethoxycarbonyl]-9-ethoxy-2-ethyl-2,4,6,8,8-pentamethyl-9-oxononanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(3,4-dihydroxyphenyl)methoxycarbonyl]-6-[2-(dimethylamino)ethoxycarbonyl]-9-ethoxy-2-ethyl-2,4,6,8,8-pentamethyl-9-oxononanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[2-[4-[(3,4-dihydroxyphenyl)methoxycarbonyl]-6-[2-(dimethylamino)ethoxycarbonyl]-9-ethoxy-2-ethyl-2,4,6,8,8-pentamethyl-9-oxononanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 123953643) is 2-[2-[4-[(3,4-dihydroxyphenyl)methoxycarbonyl]-6-[2-(dimethylamino)ethoxycarbonyl]-9-ethoxy-2-ethyl-2,4,6,8,8-pentamethyl-9-oxononanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[2-[4-[(3,4-dihydroxyphenyl)methoxycarbonyl]-6-[2-(dimethylamino)ethoxycarbonyl]-9-ethoxy-2-ethyl-2,4,6,8,8-pentamethyl-9-oxononanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[2-[4-[(3,4-dihydroxyphenyl)methoxycarbonyl]-6-[2-(dimethylamino)ethoxycarbonyl]-9-ethoxy-2-ethyl-2,4,6,8,8-pentamethyl-9-oxononanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCOC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(CC)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C)C(=O)OCc1ccc(O)c(O)c1)C(=O)OCCN(C)C.
What is the InChIKey of 2-[2-[4-[(3,4-dihydroxyphenyl)methoxycarbonyl]-6-[2-(dimethylamino)ethoxycarbonyl]-9-ethoxy-2-ethyl-2,4,6,8,8-pentamethyl-9-oxononanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is YUEPOWKVUHGYTE-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H65N2O14P/c1-13-36(5,32(44)51-21-22-54-55(47,48)53-20-18-40(10,11)12)26-38(7,34(46)52-24-28-15-16-29(41)30(42)23-28)27-37(6,33(45)50-19-17-39(8)9)25-35(3,4)31(43)49-14-2/h15-16,23H,13-14,17-22,24-27H2,1-12H3,(H2-,41,42,47,48)/p+1.
What are the key properties of 2-[2-[4-[(3,4-dihydroxyphenyl)methoxycarbonyl]-6-[2-(dimethylamino)ethoxycarbonyl]-9-ethoxy-2-ethyl-2,4,6,8,8-pentamethyl-9-oxononanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[2-[4-[(3,4-dihydroxyphenyl)methoxycarbonyl]-6-[2-(dimethylamino)ethoxycarbonyl]-9-ethoxy-2-ethyl-2,4,6,8,8-pentamethyl-9-oxononanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 805.92 g/mol, XLogP of 4.82, 25 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(3,4-dihydroxyphenyl)methoxycarbonyl]-6-[2-(dimethylamino)ethoxycarbonyl]-9-ethoxy-2-ethyl-2,4,6,8,8-pentamethyl-9-oxononanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 123953643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).