1-[2-[4-(4-chlorophenyl)sulfanylbutoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid

C21H22Cl3N3O4S — CID 3054943

IUPAC1-[2-[4-(4-chlorophenyl)sulfanylbutoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid
SMILESClc1ccc(SCCCCOC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O
InChIInChI=1S/C21H21Cl3N2OS.HNO3/c22-16-3-6-18(7-4-16)28-12-2-1-11-27-21(14-26-10-9-25-15-26)19-8-5-17(23)13-20(19)24;2-1(3)4/h3-10,13,15,21H,1-2,11-12,14H2;(H,2,3,4)
InChIKeyNWGACPFVJCIOOC-UHFFFAOYSA-N
MW518.85 g/mol
LogP6.83
Rot. Bonds10

About 1-[2-[4-(4-chlorophenyl)sulfanylbutoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid

1-[2-[4-(4-chlorophenyl)sulfanylbutoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid (PubChem CID 3054943) has the molecular formula C21H22Cl3N3O4S and a molecular weight of 518.85 g/mol. Its IUPAC name is 1-[2-[4-(4-chlorophenyl)sulfanylbutoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid.

Molecular Properties

Compound Name1-[2-[4-(4-chlorophenyl)sulfanylbutoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid
PubChem CID3054943
Molecular FormulaC21H22Cl3N3O4S
Molecular Weight518.85 g/mol
Exact Mass517.04
IUPAC Name1-[2-[4-(4-chlorophenyl)sulfanylbutoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid
SMILESClc1ccc(SCCCCOC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O
InChIInChI=1S/C21H21Cl3N2OS.HNO3/c22-16-3-6-18(7-4-16)28-12-2-1-11-27-21(14-26-10-9-25-15-26)19-8-5-17(23)13-20(19)24;2-1(3)4/h3-10,13,15,21H,1-2,11-12,14H2;(H,2,3,4)
InChIKeyNWGACPFVJCIOOC-UHFFFAOYSA-N
XLogP6.83
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.85
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-chlorophenyl)sulfanylbutoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid?
The IUPAC name of 1-[2-[4-(4-chlorophenyl)sulfanylbutoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid (CID 3054943) is 1-[2-[4-(4-chlorophenyl)sulfanylbutoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid.
What is the SMILES notation for 1-[2-[4-(4-chlorophenyl)sulfanylbutoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid?
The canonical SMILES for 1-[2-[4-(4-chlorophenyl)sulfanylbutoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid is Clc1ccc(SCCCCOC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O.
What is the InChIKey of 1-[2-[4-(4-chlorophenyl)sulfanylbutoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid?
The InChIKey is NWGACPFVJCIOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl3N2OS.HNO3/c22-16-3-6-18(7-4-16)28-12-2-1-11-27-21(14-26-10-9-25-15-26)19-8-5-17(23)13-20(19)24;2-1(3)4/h3-10,13,15,21H,1-2,11-12,14H2;(H,2,3,4).
What are the key properties of 1-[2-[4-(4-chlorophenyl)sulfanylbutoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid?
1-[2-[4-(4-chlorophenyl)sulfanylbutoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid has a molecular weight of 518.85 g/mol, XLogP of 6.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-chlorophenyl)sulfanylbutoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid is sourced from PubChem (CID 3054943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).