2-[4-[(3,5-dioctoxybenzoyl)amino]benzoyl]oxyethyl-diethyl-methylazanium;methanol

C38H63N2O6+ — CID 154676388

IUPAC2-[4-[(3,5-dioctoxybenzoyl)amino]benzoyl]oxyethyl-diethyl-methylazanium;methanol
SMILESCCCCCCCCOc1cc(OCCCCCCCC)cc(C(=O)Nc2ccc(C(=O)OCC[N+](C)(CC)CC)cc2)c1.CO
InChIInChI=1S/C37H58N2O5.CH4O/c1-6-10-12-14-16-18-25-42-34-28-32(29-35(30-34)43-26-19-17-15-13-11-7-2)36(40)38-33-22-20-31(21-23-33)37(41)44-27-24-39(5,8-3)9-4;1-2/h20-23,28-30H,6-19,24-27H2,1-5H3;2H,1H3/p+1
InChIKeyUKHURVKMKSWHPH-UHFFFAOYSA-O
MW643.93 g/mol
LogP8.67
Rot. Bonds24

About 2-[4-[(3,5-dioctoxybenzoyl)amino]benzoyl]oxyethyl-diethyl-methylazanium;methanol

2-[4-[(3,5-dioctoxybenzoyl)amino]benzoyl]oxyethyl-diethyl-methylazanium;methanol (PubChem CID 154676388) has the molecular formula C38H63N2O6+ and a molecular weight of 643.93 g/mol. Its IUPAC name is 2-[4-[(3,5-dioctoxybenzoyl)amino]benzoyl]oxyethyl-diethyl-methylazanium;methanol.

Molecular Properties

Compound Name2-[4-[(3,5-dioctoxybenzoyl)amino]benzoyl]oxyethyl-diethyl-methylazanium;methanol
PubChem CID154676388
Molecular FormulaC38H63N2O6+
Molecular Weight643.93 g/mol
Exact Mass643.47
IUPAC Name2-[4-[(3,5-dioctoxybenzoyl)amino]benzoyl]oxyethyl-diethyl-methylazanium;methanol
SMILESCCCCCCCCOc1cc(OCCCCCCCC)cc(C(=O)Nc2ccc(C(=O)OCC[N+](C)(CC)CC)cc2)c1.CO
InChIInChI=1S/C37H58N2O5.CH4O/c1-6-10-12-14-16-18-25-42-34-28-32(29-35(30-34)43-26-19-17-15-13-11-7-2)36(40)38-33-22-20-31(21-23-33)37(41)44-27-24-39(5,8-3)9-4;1-2/h20-23,28-30H,6-19,24-27H2,1-5H3;2H,1H3/p+1
InChIKeyUKHURVKMKSWHPH-UHFFFAOYSA-O
XLogP8.67
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.93
LogP ≤ 58.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl-methyl-[2-[4-[(3-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide
CID 3039967
2-[4-[(2,5-dioctoxybenzoyl)amino]benzoyl]oxyethyl-diethyl-methylazanium;methanol
CID 154676541
diethyl-[2-[4-[(2-hexoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium;methanol
CID 154676436
pentyl 4-[(4-hexoxybenzoyl)amino]benzoate
CID 19170775
diethyl-methyl-[2-[4-[(2-undecoxybenzoyl)amino]benzoyl]oxyethyl]azanium
CID 154676358
2-[4-[(2,3-dioctoxybenzoyl)amino]benzoyl]oxyethyl-diethyl-methylazanium;methanol
CID 154676468
diethyl-methyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;methane;bromide
CID 159004391
diethyl-[2-[4-[(3-fluoro-2-octoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium bromide
CID 154676379
diethyl-methyl-[2-[4-[1-(2-tridecoxyphenyl)ethenylamino]benzoyl]oxyethyl]azanium
CID 154676566
3-methylbutyl 4-[(4-hexoxybenzoyl)amino]benzoate
CID 19170770
ethyl-methyl-[2-[4-[(2-nonoxybenzoyl)amino]benzoyl]oxyethyl]-(1,1,2,2,2-pentadeuterioethyl)azanium
CID 169437973
hexyl 4-(pyridine-4-carbonylamino)benzoate
CID 19171743

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5-dioctoxybenzoyl)amino]benzoyl]oxyethyl-diethyl-methylazanium;methanol?
The IUPAC name of 2-[4-[(3,5-dioctoxybenzoyl)amino]benzoyl]oxyethyl-diethyl-methylazanium;methanol (CID 154676388) is 2-[4-[(3,5-dioctoxybenzoyl)amino]benzoyl]oxyethyl-diethyl-methylazanium;methanol.
What is the SMILES notation for 2-[4-[(3,5-dioctoxybenzoyl)amino]benzoyl]oxyethyl-diethyl-methylazanium;methanol?
The canonical SMILES for 2-[4-[(3,5-dioctoxybenzoyl)amino]benzoyl]oxyethyl-diethyl-methylazanium;methanol is CCCCCCCCOc1cc(OCCCCCCCC)cc(C(=O)Nc2ccc(C(=O)OCC[N+](C)(CC)CC)cc2)c1.CO.
What is the InChIKey of 2-[4-[(3,5-dioctoxybenzoyl)amino]benzoyl]oxyethyl-diethyl-methylazanium;methanol?
The InChIKey is UKHURVKMKSWHPH-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H58N2O5.CH4O/c1-6-10-12-14-16-18-25-42-34-28-32(29-35(30-34)43-26-19-17-15-13-11-7-2)36(40)38-33-22-20-31(21-23-33)37(41)44-27-24-39(5,8-3)9-4;1-2/h20-23,28-30H,6-19,24-27H2,1-5H3;2H,1H3/p+1.
What are the key properties of 2-[4-[(3,5-dioctoxybenzoyl)amino]benzoyl]oxyethyl-diethyl-methylazanium;methanol?
2-[4-[(3,5-dioctoxybenzoyl)amino]benzoyl]oxyethyl-diethyl-methylazanium;methanol has a molecular weight of 643.93 g/mol, XLogP of 8.67, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,5-dioctoxybenzoyl)amino]benzoyl]oxyethyl-diethyl-methylazanium;methanol is sourced from PubChem (CID 154676388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).