N-(4,5-dimethyl-2-thianthren-5-ium-5-ylphenyl)-N-ethylacetamide perchlorate

C24H24ClNO5S2 — CID 10649235

IUPACN-(4,5-dimethyl-2-thianthren-5-ium-5-ylphenyl)-N-ethylacetamide perchlorate
SMILESCCN(C(C)=O)c1cc(C)c(C)cc1[S+]1c2ccccc2Sc2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C24H24NOS2.ClHO4/c1-5-25(18(4)26)19-14-16(2)17(3)15-24(19)28-22-12-8-6-10-20(22)27-21-11-7-9-13-23(21)28;2-1(3,4)5/h6-15H,5H2,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyYPCZCRYUSZHGIT-UHFFFAOYSA-M
MW506.05 g/mol
LogP1.48
Rot. Bonds3

About N-(4,5-dimethyl-2-thianthren-5-ium-5-ylphenyl)-N-ethylacetamide perchlorate

N-(4,5-dimethyl-2-thianthren-5-ium-5-ylphenyl)-N-ethylacetamide perchlorate (PubChem CID 10649235) has the molecular formula C24H24ClNO5S2 and a molecular weight of 506.05 g/mol. Its IUPAC name is N-(4,5-dimethyl-2-thianthren-5-ium-5-ylphenyl)-N-ethylacetamide perchlorate.

Molecular Properties

Compound NameN-(4,5-dimethyl-2-thianthren-5-ium-5-ylphenyl)-N-ethylacetamide perchlorate
PubChem CID10649235
Molecular FormulaC24H24ClNO5S2
Molecular Weight506.05 g/mol
Exact Mass505.08
IUPAC NameN-(4,5-dimethyl-2-thianthren-5-ium-5-ylphenyl)-N-ethylacetamide perchlorate
SMILESCCN(C(C)=O)c1cc(C)c(C)cc1[S+]1c2ccccc2Sc2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C24H24NOS2.ClHO4/c1-5-25(18(4)26)19-14-16(2)17(3)15-24(19)28-22-12-8-6-10-20(22)27-21-11-7-9-13-23(21)28;2-1(3,4)5/h6-15H,5H2,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyYPCZCRYUSZHGIT-UHFFFAOYSA-M
XLogP1.48
TPSA112.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.05
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

3-thianthren-5-ium-5-ylpentan-2-one
CID 11617990
N-ethyl-N-(2-ethylselanylphenyl)acetamide
CID 102432026
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CID 131859942
N-ethyl-N-(4-formylnaphthalen-1-yl)acetamide
CID 139605410
N-ethyl-N-[4-[(4-methylquinolin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 31207857
2-[10-(2-carboxylato-4-methoxy-5-methylphenyl)thianthrene-5,10-diium-5-yl]-5-methoxy-4-methylbenzoate
CID 156628125
N-(4-chloro-2-methylphenyl)-N-ethylcarbamate
CID 57352737
2-bromo-1,1-difluoroethene;N-ethyl-N-phenylacetamide
CID 174953014
N-ethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)acetamide
CID 143130109
N-(2,5-dimethylphenyl)-N-ethylcarbamate
CID 57353487
1-(N-ethyl-2,4,5-trimethylanilino)ethenol
CID 177233677
ethane;N-ethyl-N-(4-methylphenyl)acetamide
CID 143607666

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-2-thianthren-5-ium-5-ylphenyl)-N-ethylacetamide perchlorate?
The IUPAC name of N-(4,5-dimethyl-2-thianthren-5-ium-5-ylphenyl)-N-ethylacetamide perchlorate (CID 10649235) is N-(4,5-dimethyl-2-thianthren-5-ium-5-ylphenyl)-N-ethylacetamide perchlorate.
What is the SMILES notation for N-(4,5-dimethyl-2-thianthren-5-ium-5-ylphenyl)-N-ethylacetamide perchlorate?
The canonical SMILES for N-(4,5-dimethyl-2-thianthren-5-ium-5-ylphenyl)-N-ethylacetamide perchlorate is CCN(C(C)=O)c1cc(C)c(C)cc1[S+]1c2ccccc2Sc2ccccc21.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of N-(4,5-dimethyl-2-thianthren-5-ium-5-ylphenyl)-N-ethylacetamide perchlorate?
The InChIKey is YPCZCRYUSZHGIT-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H24NOS2.ClHO4/c1-5-25(18(4)26)19-14-16(2)17(3)15-24(19)28-22-12-8-6-10-20(22)27-21-11-7-9-13-23(21)28;2-1(3,4)5/h6-15H,5H2,1-4H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of N-(4,5-dimethyl-2-thianthren-5-ium-5-ylphenyl)-N-ethylacetamide perchlorate?
N-(4,5-dimethyl-2-thianthren-5-ium-5-ylphenyl)-N-ethylacetamide perchlorate has a molecular weight of 506.05 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-2-thianthren-5-ium-5-ylphenyl)-N-ethylacetamide perchlorate is sourced from PubChem (CID 10649235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).