2-[2-[[(2,4-dichlorophenyl)disulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride

C28H28Cl3N3O2S2 — CID 21295967

IUPAC2-[2-[[(2,4-dichlorophenyl)disulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride
SMILESCOc1cc[n+](-c2nc3cc4c(cc3[nH]2)C(C)(C)C(=O)C4(C)C)c(CSSc2ccc(Cl)cc2Cl)c1C.[Cl-]
InChIInChI=1S/C28H28Cl2N3O2S2.ClH/c1-15-22(14-36-37-24-8-7-16(29)11-19(24)30)33(10-9-23(15)35-6)26-31-20-12-17-18(13-21(20)32-26)28(4,5)25(34)27(17,2)3;/h7-13H,14H2,1-6H3,(H,31,32);1H/q+1;/p-1
InChIKeyAFWRUZIUIQBRCC-UHFFFAOYSA-M
MW609.04 g/mol
LogP4.55
Rot. Bonds6

About 2-[2-[[(2,4-dichlorophenyl)disulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride

2-[2-[[(2,4-dichlorophenyl)disulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride (PubChem CID 21295967) has the molecular formula C28H28Cl3N3O2S2 and a molecular weight of 609.04 g/mol. Its IUPAC name is 2-[2-[[(2,4-dichlorophenyl)disulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride.

Molecular Properties

Compound Name2-[2-[[(2,4-dichlorophenyl)disulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride
PubChem CID21295967
Molecular FormulaC28H28Cl3N3O2S2
Molecular Weight609.04 g/mol
Exact Mass607.07
IUPAC Name2-[2-[[(2,4-dichlorophenyl)disulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride
SMILESCOc1cc[n+](-c2nc3cc4c(cc3[nH]2)C(C)(C)C(=O)C4(C)C)c(CSSc2ccc(Cl)cc2Cl)c1C.[Cl-]
InChIInChI=1S/C28H28Cl2N3O2S2.ClH/c1-15-22(14-36-37-24-8-7-16(29)11-19(24)30)33(10-9-23(15)35-6)26-31-20-12-17-18(13-21(20)32-26)28(4,5)25(34)27(17,2)3;/h7-13H,14H2,1-6H3,(H,31,32);1H/q+1;/p-1
InChIKeyAFWRUZIUIQBRCC-UHFFFAOYSA-M
XLogP4.55
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.04
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2,4-dichlorophenyl)disulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride?
The IUPAC name of 2-[2-[[(2,4-dichlorophenyl)disulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride (CID 21295967) is 2-[2-[[(2,4-dichlorophenyl)disulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride.
What is the SMILES notation for 2-[2-[[(2,4-dichlorophenyl)disulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride?
The canonical SMILES for 2-[2-[[(2,4-dichlorophenyl)disulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride is COc1cc[n+](-c2nc3cc4c(cc3[nH]2)C(C)(C)C(=O)C4(C)C)c(CSSc2ccc(Cl)cc2Cl)c1C.[Cl-].
What is the InChIKey of 2-[2-[[(2,4-dichlorophenyl)disulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride?
The InChIKey is AFWRUZIUIQBRCC-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H28Cl2N3O2S2.ClH/c1-15-22(14-36-37-24-8-7-16(29)11-19(24)30)33(10-9-23(15)35-6)26-31-20-12-17-18(13-21(20)32-26)28(4,5)25(34)27(17,2)3;/h7-13H,14H2,1-6H3,(H,31,32);1H/q+1;/p-1.
What are the key properties of 2-[2-[[(2,4-dichlorophenyl)disulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride?
2-[2-[[(2,4-dichlorophenyl)disulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride has a molecular weight of 609.04 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2,4-dichlorophenyl)disulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride is sourced from PubChem (CID 21295967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).