carbamoyl-[4-(3,4-dichlorophenoxy)-3-ethylsulfanylphenyl]-(2,2-dimethoxyethyl)-methylazanium

C20H25Cl2N2O4S+ — CID 23451824

IUPACcarbamoyl-[4-(3,4-dichlorophenoxy)-3-ethylsulfanylphenyl]-(2,2-dimethoxyethyl)-methylazanium
SMILESCCSc1cc([N+](C)(CC(OC)OC)C(N)=O)ccc1Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H24Cl2N2O4S/c1-5-29-18-10-13(24(2,20(23)25)12-19(26-3)27-4)6-9-17(18)28-14-7-8-15(21)16(22)11-14/h6-11,19H,5,12H2,1-4H3,(H-,23,25)/p+1
InChIKeyKKQQHVCHADIPOW-UHFFFAOYSA-O
MW460.40 g/mol
LogP5.53
Rot. Bonds9

About carbamoyl-[4-(3,4-dichlorophenoxy)-3-ethylsulfanylphenyl]-(2,2-dimethoxyethyl)-methylazanium

carbamoyl-[4-(3,4-dichlorophenoxy)-3-ethylsulfanylphenyl]-(2,2-dimethoxyethyl)-methylazanium (PubChem CID 23451824) has the molecular formula C20H25Cl2N2O4S+ and a molecular weight of 460.40 g/mol. Its IUPAC name is carbamoyl-[4-(3,4-dichlorophenoxy)-3-ethylsulfanylphenyl]-(2,2-dimethoxyethyl)-methylazanium.

Molecular Properties

Compound Namecarbamoyl-[4-(3,4-dichlorophenoxy)-3-ethylsulfanylphenyl]-(2,2-dimethoxyethyl)-methylazanium
PubChem CID23451824
Molecular FormulaC20H25Cl2N2O4S+
Molecular Weight460.40 g/mol
Exact Mass459.09
IUPAC Namecarbamoyl-[4-(3,4-dichlorophenoxy)-3-ethylsulfanylphenyl]-(2,2-dimethoxyethyl)-methylazanium
SMILESCCSc1cc([N+](C)(CC(OC)OC)C(N)=O)ccc1Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H24Cl2N2O4S/c1-5-29-18-10-13(24(2,20(23)25)12-19(26-3)27-4)6-9-17(18)28-14-7-8-15(21)16(22)11-14/h6-11,19H,5,12H2,1-4H3,(H-,23,25)/p+1
InChIKeyKKQQHVCHADIPOW-UHFFFAOYSA-O
XLogP5.53
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.40
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze carbamoyl-[4-(3,4-dichlorophenoxy)-3-ethylsulfanylphenyl]-(2,2-dimethoxyethyl)-methylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of carbamoyl-[4-(3,4-dichlorophenoxy)-3-ethylsulfanylphenyl]-(2,2-dimethoxyethyl)-methylazanium?
The IUPAC name of carbamoyl-[4-(3,4-dichlorophenoxy)-3-ethylsulfanylphenyl]-(2,2-dimethoxyethyl)-methylazanium (CID 23451824) is carbamoyl-[4-(3,4-dichlorophenoxy)-3-ethylsulfanylphenyl]-(2,2-dimethoxyethyl)-methylazanium.
What is the SMILES notation for carbamoyl-[4-(3,4-dichlorophenoxy)-3-ethylsulfanylphenyl]-(2,2-dimethoxyethyl)-methylazanium?
The canonical SMILES for carbamoyl-[4-(3,4-dichlorophenoxy)-3-ethylsulfanylphenyl]-(2,2-dimethoxyethyl)-methylazanium is CCSc1cc([N+](C)(CC(OC)OC)C(N)=O)ccc1Oc1ccc(Cl)c(Cl)c1.
What is the InChIKey of carbamoyl-[4-(3,4-dichlorophenoxy)-3-ethylsulfanylphenyl]-(2,2-dimethoxyethyl)-methylazanium?
The InChIKey is KKQQHVCHADIPOW-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24Cl2N2O4S/c1-5-29-18-10-13(24(2,20(23)25)12-19(26-3)27-4)6-9-17(18)28-14-7-8-15(21)16(22)11-14/h6-11,19H,5,12H2,1-4H3,(H-,23,25)/p+1.
What are the key properties of carbamoyl-[4-(3,4-dichlorophenoxy)-3-ethylsulfanylphenyl]-(2,2-dimethoxyethyl)-methylazanium?
carbamoyl-[4-(3,4-dichlorophenoxy)-3-ethylsulfanylphenyl]-(2,2-dimethoxyethyl)-methylazanium has a molecular weight of 460.40 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl-[4-(3,4-dichlorophenoxy)-3-ethylsulfanylphenyl]-(2,2-dimethoxyethyl)-methylazanium is sourced from PubChem (CID 23451824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).