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

C29H32N3O2S2+ — CID 21295996

IUPAC2-[2-[(benzyldisulfanyl)methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one
SMILESCOc1cc[n+](-c2nc3cc4c(cc3[nH]2)C(C)(C)C(=O)C4(C)C)c(CSSCc2ccccc2)c1C
InChIInChI=1S/C29H32N3O2S2/c1-18-24(17-36-35-16-19-10-8-7-9-11-19)32(13-12-25(18)34-6)27-30-22-14-20-21(15-23(22)31-27)29(4,5)26(33)28(20,2)3/h7-15H,16-17H2,1-6H3,(H,30,31)/q+1
InChIKeyYLALBXHSKOWMKE-UHFFFAOYSA-N
MW518.73 g/mol
LogP6.38
Rot. Bonds7

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

2-[2-[(benzyldisulfanyl)methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one (PubChem CID 21295996) has the molecular formula C29H32N3O2S2+ and a molecular weight of 518.73 g/mol. Its IUPAC name is 2-[2-[(benzyldisulfanyl)methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one.

Molecular Properties

Compound Name2-[2-[(benzyldisulfanyl)methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one
PubChem CID21295996
Molecular FormulaC29H32N3O2S2+
Molecular Weight518.73 g/mol
Exact Mass518.19
IUPAC Name2-[2-[(benzyldisulfanyl)methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one
SMILESCOc1cc[n+](-c2nc3cc4c(cc3[nH]2)C(C)(C)C(=O)C4(C)C)c(CSSCc2ccccc2)c1C
InChIInChI=1S/C29H32N3O2S2/c1-18-24(17-36-35-16-19-10-8-7-9-11-19)32(13-12-25(18)34-6)27-30-22-14-20-21(15-23(22)31-27)29(4,5)26(33)28(20,2)3/h7-15H,16-17H2,1-6H3,(H,30,31)/q+1
InChIKeyYLALBXHSKOWMKE-UHFFFAOYSA-N
XLogP6.38
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.73
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(benzyldisulfanyl)methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one?
The IUPAC name of 2-[2-[(benzyldisulfanyl)methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one (CID 21295996) is 2-[2-[(benzyldisulfanyl)methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one.
What is the SMILES notation for 2-[2-[(benzyldisulfanyl)methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one?
The canonical SMILES for 2-[2-[(benzyldisulfanyl)methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one is COc1cc[n+](-c2nc3cc4c(cc3[nH]2)C(C)(C)C(=O)C4(C)C)c(CSSCc2ccccc2)c1C.
What is the InChIKey of 2-[2-[(benzyldisulfanyl)methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one?
The InChIKey is YLALBXHSKOWMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N3O2S2/c1-18-24(17-36-35-16-19-10-8-7-9-11-19)32(13-12-25(18)34-6)27-30-22-14-20-21(15-23(22)31-27)29(4,5)26(33)28(20,2)3/h7-15H,16-17H2,1-6H3,(H,30,31)/q+1.
What are the key properties of 2-[2-[(benzyldisulfanyl)methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one?
2-[2-[(benzyldisulfanyl)methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one has a molecular weight of 518.73 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(benzyldisulfanyl)methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one is sourced from PubChem (CID 21295996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).