diethyl-[2-[[4-[(4-fluoro-2-hexoxybenzoyl)amino]phenyl]sulfanylamino]ethyl]-pentylazanium;methanol

C31H51FN3O3S+ — CID 154676596

IUPACdiethyl-[2-[[4-[(4-fluoro-2-hexoxybenzoyl)amino]phenyl]sulfanylamino]ethyl]-pentylazanium;methanol
SMILESCCCCCCOc1cc(F)ccc1C(=O)Nc1ccc(SNCC[N+](CC)(CC)CCCCC)cc1.CO
InChIInChI=1S/C30H46FN3O2S.CH4O/c1-5-9-11-13-23-36-29-24-25(31)14-19-28(29)30(35)33-26-15-17-27(18-16-26)37-32-20-22-34(7-3,8-4)21-12-10-6-2;1-2/h14-19,24,32H,5-13,20-23H2,1-4H3;2H,1H3/p+1
InChIKeyOEHIENQCNGOZJW-UHFFFAOYSA-O
MW564.83 g/mol
LogP7.29
Rot. Bonds19

About diethyl-[2-[[4-[(4-fluoro-2-hexoxybenzoyl)amino]phenyl]sulfanylamino]ethyl]-pentylazanium;methanol

diethyl-[2-[[4-[(4-fluoro-2-hexoxybenzoyl)amino]phenyl]sulfanylamino]ethyl]-pentylazanium;methanol (PubChem CID 154676596) has the molecular formula C31H51FN3O3S+ and a molecular weight of 564.83 g/mol. Its IUPAC name is diethyl-[2-[[4-[(4-fluoro-2-hexoxybenzoyl)amino]phenyl]sulfanylamino]ethyl]-pentylazanium;methanol.

Molecular Properties

Compound Namediethyl-[2-[[4-[(4-fluoro-2-hexoxybenzoyl)amino]phenyl]sulfanylamino]ethyl]-pentylazanium;methanol
PubChem CID154676596
Molecular FormulaC31H51FN3O3S+
Molecular Weight564.83 g/mol
Exact Mass564.36
IUPAC Namediethyl-[2-[[4-[(4-fluoro-2-hexoxybenzoyl)amino]phenyl]sulfanylamino]ethyl]-pentylazanium;methanol
SMILESCCCCCCOc1cc(F)ccc1C(=O)Nc1ccc(SNCC[N+](CC)(CC)CCCCC)cc1.CO
InChIInChI=1S/C30H46FN3O2S.CH4O/c1-5-9-11-13-23-36-29-24-25(31)14-19-28(29)30(35)33-26-15-17-27(18-16-26)37-32-20-22-34(7-3,8-4)21-12-10-6-2;1-2/h14-19,24,32H,5-13,20-23H2,1-4H3;2H,1H3/p+1
InChIKeyOEHIENQCNGOZJW-UHFFFAOYSA-O
XLogP7.29
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.83
LogP ≤ 57.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl-[2-[[4-[(2-hexoxybenzoyl)amino]phenyl]sulfanylamino]ethyl]-pentylazanium
CID 154676624
diethyl-[4-[4-[(2-octoxybenzoyl)amino]phenyl]-4-oxobutyl]-pentylazanium;methanol
CID 154676632
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
2,4-diethoxy-N-(4-hexoxyphenyl)benzamide
CID 17340669
2,4-diethoxy-N-(4-heptoxyphenyl)benzamide
CID 17340675
diethyl-[2-[4-[(2-hexoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium;methanol
CID 154676436
2-hexoxy-N-[4-(2-phenoxyethoxy)phenyl]benzamide
CID 4958241
2-pentoxy-N-(4-propoxyphenyl)benzamide
CID 4946753
diethyl-[2-[[4-[(2-heptoxybenzoyl)amino]benzoyl]amino]ethyl]-methylazanium
CID 154676514
diethyl-methyl-[2-[4-[(2-undecoxybenzoyl)amino]benzoyl]oxyethyl]azanium
CID 154676358

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[[4-[(4-fluoro-2-hexoxybenzoyl)amino]phenyl]sulfanylamino]ethyl]-pentylazanium;methanol?
The IUPAC name of diethyl-[2-[[4-[(4-fluoro-2-hexoxybenzoyl)amino]phenyl]sulfanylamino]ethyl]-pentylazanium;methanol (CID 154676596) is diethyl-[2-[[4-[(4-fluoro-2-hexoxybenzoyl)amino]phenyl]sulfanylamino]ethyl]-pentylazanium;methanol.
What is the SMILES notation for diethyl-[2-[[4-[(4-fluoro-2-hexoxybenzoyl)amino]phenyl]sulfanylamino]ethyl]-pentylazanium;methanol?
The canonical SMILES for diethyl-[2-[[4-[(4-fluoro-2-hexoxybenzoyl)amino]phenyl]sulfanylamino]ethyl]-pentylazanium;methanol is CCCCCCOc1cc(F)ccc1C(=O)Nc1ccc(SNCC[N+](CC)(CC)CCCCC)cc1.CO.
What is the InChIKey of diethyl-[2-[[4-[(4-fluoro-2-hexoxybenzoyl)amino]phenyl]sulfanylamino]ethyl]-pentylazanium;methanol?
The InChIKey is OEHIENQCNGOZJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H46FN3O2S.CH4O/c1-5-9-11-13-23-36-29-24-25(31)14-19-28(29)30(35)33-26-15-17-27(18-16-26)37-32-20-22-34(7-3,8-4)21-12-10-6-2;1-2/h14-19,24,32H,5-13,20-23H2,1-4H3;2H,1H3/p+1.
What are the key properties of diethyl-[2-[[4-[(4-fluoro-2-hexoxybenzoyl)amino]phenyl]sulfanylamino]ethyl]-pentylazanium;methanol?
diethyl-[2-[[4-[(4-fluoro-2-hexoxybenzoyl)amino]phenyl]sulfanylamino]ethyl]-pentylazanium;methanol has a molecular weight of 564.83 g/mol, XLogP of 7.29, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[[4-[(4-fluoro-2-hexoxybenzoyl)amino]phenyl]sulfanylamino]ethyl]-pentylazanium;methanol is sourced from PubChem (CID 154676596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).