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

C30H48N3O2S+ — CID 154676624

IUPACdiethyl-[2-[[4-[(2-hexoxybenzoyl)amino]phenyl]sulfanylamino]ethyl]-pentylazanium
SMILESCCCCCCOc1ccccc1C(=O)Nc1ccc(SNCC[N+](CC)(CC)CCCCC)cc1
InChIInChI=1S/C30H47N3O2S/c1-5-9-11-15-25-35-29-17-13-12-16-28(29)30(34)32-26-18-20-27(21-19-26)36-31-22-24-33(7-3,8-4)23-14-10-6-2/h12-13,16-21,31H,5-11,14-15,22-25H2,1-4H3/p+1
InChIKeyBKHVYLJEWAAGCN-UHFFFAOYSA-O
MW514.80 g/mol
LogP7.54
Rot. Bonds19

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

diethyl-[2-[[4-[(2-hexoxybenzoyl)amino]phenyl]sulfanylamino]ethyl]-pentylazanium (PubChem CID 154676624) has the molecular formula C30H48N3O2S+ and a molecular weight of 514.80 g/mol. Its IUPAC name is diethyl-[2-[[4-[(2-hexoxybenzoyl)amino]phenyl]sulfanylamino]ethyl]-pentylazanium.

Molecular Properties

Compound Namediethyl-[2-[[4-[(2-hexoxybenzoyl)amino]phenyl]sulfanylamino]ethyl]-pentylazanium
PubChem CID154676624
Molecular FormulaC30H48N3O2S+
Molecular Weight514.80 g/mol
Exact Mass514.35
IUPAC Namediethyl-[2-[[4-[(2-hexoxybenzoyl)amino]phenyl]sulfanylamino]ethyl]-pentylazanium
SMILESCCCCCCOc1ccccc1C(=O)Nc1ccc(SNCC[N+](CC)(CC)CCCCC)cc1
InChIInChI=1S/C30H47N3O2S/c1-5-9-11-15-25-35-29-17-13-12-16-28(29)30(34)32-26-18-20-27(21-19-26)36-31-22-24-33(7-3,8-4)23-14-10-6-2/h12-13,16-21,31H,5-11,14-15,22-25H2,1-4H3/p+1
InChIKeyBKHVYLJEWAAGCN-UHFFFAOYSA-O
XLogP7.54
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.80
LogP ≤ 57.54
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl-[2-[[4-[(4-fluoro-2-hexoxybenzoyl)amino]phenyl]sulfanylamino]ethyl]-pentylazanium;methanol
CID 154676596
diethyl-[2-[4-[(2-heptoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium
CID 154676452
diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium
CID 154676643
diethyl-[4-[4-[(2-octoxybenzoyl)amino]phenyl]-4-oxobutyl]-pentylazanium;methanol
CID 154676632
diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-undecylazanium bromide
CID 154676619
diethyl-[2-[[4-[(2-heptoxybenzoyl)amino]benzoyl]amino]ethyl]-methylazanium
CID 154676514
diethyl-methyl-[2-[4-[(2-undecoxybenzoyl)amino]benzoyl]oxyethyl]azanium
CID 154676358
2-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 28642652
2-hexoxy-N-[4-(2-phenoxyethoxy)phenyl]benzamide
CID 4958241
N-[4-(diethylamino)phenyl]-2-hexoxybenzamide
CID 4941952
2-pentoxy-N-(4-propoxyphenyl)benzamide
CID 4946753
diethyl-[2-[4-[(2-hexoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium;methanol
CID 154676436

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[[4-[(2-hexoxybenzoyl)amino]phenyl]sulfanylamino]ethyl]-pentylazanium?
The IUPAC name of diethyl-[2-[[4-[(2-hexoxybenzoyl)amino]phenyl]sulfanylamino]ethyl]-pentylazanium (CID 154676624) is diethyl-[2-[[4-[(2-hexoxybenzoyl)amino]phenyl]sulfanylamino]ethyl]-pentylazanium.
What is the SMILES notation for diethyl-[2-[[4-[(2-hexoxybenzoyl)amino]phenyl]sulfanylamino]ethyl]-pentylazanium?
The canonical SMILES for diethyl-[2-[[4-[(2-hexoxybenzoyl)amino]phenyl]sulfanylamino]ethyl]-pentylazanium is CCCCCCOc1ccccc1C(=O)Nc1ccc(SNCC[N+](CC)(CC)CCCCC)cc1.
What is the InChIKey of diethyl-[2-[[4-[(2-hexoxybenzoyl)amino]phenyl]sulfanylamino]ethyl]-pentylazanium?
The InChIKey is BKHVYLJEWAAGCN-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H47N3O2S/c1-5-9-11-15-25-35-29-17-13-12-16-28(29)30(34)32-26-18-20-27(21-19-26)36-31-22-24-33(7-3,8-4)23-14-10-6-2/h12-13,16-21,31H,5-11,14-15,22-25H2,1-4H3/p+1.
What are the key properties of diethyl-[2-[[4-[(2-hexoxybenzoyl)amino]phenyl]sulfanylamino]ethyl]-pentylazanium?
diethyl-[2-[[4-[(2-hexoxybenzoyl)amino]phenyl]sulfanylamino]ethyl]-pentylazanium has a molecular weight of 514.80 g/mol, XLogP of 7.54, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[[4-[(2-hexoxybenzoyl)amino]phenyl]sulfanylamino]ethyl]-pentylazanium is sourced from PubChem (CID 154676624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).