diethyl-[4-[4-[(2-octoxybenzoyl)amino]phenyl]-4-oxobutyl]-pentylazanium;methanol

C35H57N2O4+ — CID 154676632

IUPACdiethyl-[4-[4-[(2-octoxybenzoyl)amino]phenyl]-4-oxobutyl]-pentylazanium;methanol
SMILESCCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)CCC[N+](CC)(CC)CCCCC)cc1.CO
InChIInChI=1S/C34H52N2O3.CH4O/c1-5-9-11-12-13-17-28-39-33-21-15-14-19-31(33)34(38)35-30-24-22-29(23-25-30)32(37)20-18-27-36(7-3,8-4)26-16-10-6-2;1-2/h14-15,19,21-25H,5-13,16-18,20,26-28H2,1-4H3;2H,1H3/p+1
InChIKeyJVFSUVJIBLDWAE-UHFFFAOYSA-O
MW569.85 g/mol
LogP8.30
Rot. Bonds21

About diethyl-[4-[4-[(2-octoxybenzoyl)amino]phenyl]-4-oxobutyl]-pentylazanium;methanol

diethyl-[4-[4-[(2-octoxybenzoyl)amino]phenyl]-4-oxobutyl]-pentylazanium;methanol (PubChem CID 154676632) has the molecular formula C35H57N2O4+ and a molecular weight of 569.85 g/mol. Its IUPAC name is diethyl-[4-[4-[(2-octoxybenzoyl)amino]phenyl]-4-oxobutyl]-pentylazanium;methanol.

Molecular Properties

Compound Namediethyl-[4-[4-[(2-octoxybenzoyl)amino]phenyl]-4-oxobutyl]-pentylazanium;methanol
PubChem CID154676632
Molecular FormulaC35H57N2O4+
Molecular Weight569.85 g/mol
Exact Mass569.43
IUPAC Namediethyl-[4-[4-[(2-octoxybenzoyl)amino]phenyl]-4-oxobutyl]-pentylazanium;methanol
SMILESCCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)CCC[N+](CC)(CC)CCCCC)cc1.CO
InChIInChI=1S/C34H52N2O3.CH4O/c1-5-9-11-12-13-17-28-39-33-21-15-14-19-31(33)34(38)35-30-24-22-29(23-25-30)32(37)20-18-27-36(7-3,8-4)26-16-10-6-2;1-2/h14-15,19,21-25H,5-13,16-18,20,26-28H2,1-4H3;2H,1H3/p+1
InChIKeyJVFSUVJIBLDWAE-UHFFFAOYSA-O
XLogP8.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.85
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-[4-[(2-heptoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium
CID 154676452
diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium
CID 154676643
diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-undecylazanium bromide
CID 154676619
diethyl-[2-[[4-[(2-hexoxybenzoyl)amino]phenyl]sulfanylamino]ethyl]-pentylazanium
CID 154676624
diethyl-[2-[4-[(2-hexoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium;methanol
CID 154676436
diethyl-methyl-[2-[4-[(2-undecoxybenzoyl)amino]benzoyl]oxyethyl]azanium
CID 154676358
2-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 28642652
methyl 4-[(2-pentoxybenzoyl)amino]benzoate
CID 4946584
diethyl-methyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;methane;bromide
CID 159004391
diethyl-[2-[[4-[(2-heptoxybenzoyl)amino]benzoyl]amino]ethyl]-methylazanium
CID 154676514
cyclopropylmethyl-diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium
CID 154676476
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-2-pentoxybenzamide
CID 17235052

Frequently Asked Questions

What is the IUPAC name of diethyl-[4-[4-[(2-octoxybenzoyl)amino]phenyl]-4-oxobutyl]-pentylazanium;methanol?
The IUPAC name of diethyl-[4-[4-[(2-octoxybenzoyl)amino]phenyl]-4-oxobutyl]-pentylazanium;methanol (CID 154676632) is diethyl-[4-[4-[(2-octoxybenzoyl)amino]phenyl]-4-oxobutyl]-pentylazanium;methanol.
What is the SMILES notation for diethyl-[4-[4-[(2-octoxybenzoyl)amino]phenyl]-4-oxobutyl]-pentylazanium;methanol?
The canonical SMILES for diethyl-[4-[4-[(2-octoxybenzoyl)amino]phenyl]-4-oxobutyl]-pentylazanium;methanol is CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)CCC[N+](CC)(CC)CCCCC)cc1.CO.
What is the InChIKey of diethyl-[4-[4-[(2-octoxybenzoyl)amino]phenyl]-4-oxobutyl]-pentylazanium;methanol?
The InChIKey is JVFSUVJIBLDWAE-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H52N2O3.CH4O/c1-5-9-11-12-13-17-28-39-33-21-15-14-19-31(33)34(38)35-30-24-22-29(23-25-30)32(37)20-18-27-36(7-3,8-4)26-16-10-6-2;1-2/h14-15,19,21-25H,5-13,16-18,20,26-28H2,1-4H3;2H,1H3/p+1.
What are the key properties of diethyl-[4-[4-[(2-octoxybenzoyl)amino]phenyl]-4-oxobutyl]-pentylazanium;methanol?
diethyl-[4-[4-[(2-octoxybenzoyl)amino]phenyl]-4-oxobutyl]-pentylazanium;methanol has a molecular weight of 569.85 g/mol, XLogP of 8.30, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[4-[4-[(2-octoxybenzoyl)amino]phenyl]-4-oxobutyl]-pentylazanium;methanol is sourced from PubChem (CID 154676632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).