2-[4-methoxy-3-methyl-2-(sulfosulfanylmethyl)pyridin-1-ium-1-yl]-5,5,8,8-tetramethyl-6,7-dihydro-1H-benzo[f]benzimidazole

C23H30N3O4S2+ — CID 21295877

IUPAC2-[4-methoxy-3-methyl-2-(sulfosulfanylmethyl)pyridin-1-ium-1-yl]-5,5,8,8-tetramethyl-6,7-dihydro-1H-benzo[f]benzimidazole
SMILESCOc1cc[n+](-c2nc3cc4c(cc3[nH]2)C(C)(C)CCC4(C)C)c(CSS(=O)(=O)O)c1C
InChIInChI=1S/C23H29N3O4S2/c1-14-19(13-31-32(27,28)29)26(10-7-20(14)30-6)21-24-17-11-15-16(12-18(17)25-21)23(4,5)9-8-22(15,2)3/h7,10-12H,8-9,13H2,1-6H3,(H-,24,25,27,28,29)/p+1
InChIKeyRUCUAHJPWGXWKC-UHFFFAOYSA-O
MW476.64 g/mol
LogP4.54
Rot. Bonds5

About 2-[4-methoxy-3-methyl-2-(sulfosulfanylmethyl)pyridin-1-ium-1-yl]-5,5,8,8-tetramethyl-6,7-dihydro-1H-benzo[f]benzimidazole

2-[4-methoxy-3-methyl-2-(sulfosulfanylmethyl)pyridin-1-ium-1-yl]-5,5,8,8-tetramethyl-6,7-dihydro-1H-benzo[f]benzimidazole (PubChem CID 21295877) has the molecular formula C23H30N3O4S2+ and a molecular weight of 476.64 g/mol. Its IUPAC name is 2-[4-methoxy-3-methyl-2-(sulfosulfanylmethyl)pyridin-1-ium-1-yl]-5,5,8,8-tetramethyl-6,7-dihydro-1H-benzo[f]benzimidazole.

Molecular Properties

Compound Name2-[4-methoxy-3-methyl-2-(sulfosulfanylmethyl)pyridin-1-ium-1-yl]-5,5,8,8-tetramethyl-6,7-dihydro-1H-benzo[f]benzimidazole
PubChem CID21295877
Molecular FormulaC23H30N3O4S2+
Molecular Weight476.64 g/mol
Exact Mass476.17
IUPAC Name2-[4-methoxy-3-methyl-2-(sulfosulfanylmethyl)pyridin-1-ium-1-yl]-5,5,8,8-tetramethyl-6,7-dihydro-1H-benzo[f]benzimidazole
SMILESCOc1cc[n+](-c2nc3cc4c(cc3[nH]2)C(C)(C)CCC4(C)C)c(CSS(=O)(=O)O)c1C
InChIInChI=1S/C23H29N3O4S2/c1-14-19(13-31-32(27,28)29)26(10-7-20(14)30-6)21-24-17-11-15-16(12-18(17)25-21)23(4,5)9-8-22(15,2)3/h7,10-12H,8-9,13H2,1-6H3,(H-,24,25,27,28,29)/p+1
InChIKeyRUCUAHJPWGXWKC-UHFFFAOYSA-O
XLogP4.54
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.64
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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
2-[[4-methoxy-3-methyl-1-(5,5,7,7-tetramethyl-6-oxo-3H-cyclopenta[f]benzimidazol-2-yl)pyridin-1-ium-2-yl]methyldisulfanyl]propanoic acid
CID 21295976
2-[2-[[(4-fluorophenyl)methyldisulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride
CID 88672363
2-[4-methoxy-3-methyl-2-[[(3-nitrophenyl)methyldisulfanyl]methyl]pyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride
CID 21296016
2-[4-methoxy-3-methyl-2-[(pentyldisulfanyl)methyl]pyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride
CID 21295917
ethyl (2R)-2-amino-3-[[4-methoxy-3-methyl-1-(5,5,7,7-tetramethyl-6-oxo-3H-cyclopenta[f]benzimidazol-2-yl)pyridin-1-ium-2-yl]methyldisulfanyl]propanoate chloride
CID 21155270
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
2-[2-[[(2-aminophenyl)disulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one;chloride;dihydrochloride
CID 21295890
5,6-difluoro-2-[4-methoxy-2-[(2-methoxy-2-methylpropyl)sulfanylmethyl]-3-methylpyridin-1-ium-1-yl]-1H-benzimidazole
CID 23036541
2-[4-ethoxy-3,5-dimethyl-2-(sulfosulfanylmethyl)pyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole
CID 21295998
2-[4-methoxy-2-[[[4-methoxy-3-methyl-1-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)pyridin-1-ium-2-yl]methyldisulfanyl]methyl]-3-methylpyridin-1-ium-1-yl]-6-pyrrol-1-yl-1H-benzimidazole
CID 171394648
2-[4-methoxy-3-methyl-2-[[4-sulfanylidene-6-(3-sulfanylpropyl)-1H-pyrimidin-2-yl]methyl]pyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride
CID 88655653

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-methyl-2-(sulfosulfanylmethyl)pyridin-1-ium-1-yl]-5,5,8,8-tetramethyl-6,7-dihydro-1H-benzo[f]benzimidazole?
The IUPAC name of 2-[4-methoxy-3-methyl-2-(sulfosulfanylmethyl)pyridin-1-ium-1-yl]-5,5,8,8-tetramethyl-6,7-dihydro-1H-benzo[f]benzimidazole (CID 21295877) is 2-[4-methoxy-3-methyl-2-(sulfosulfanylmethyl)pyridin-1-ium-1-yl]-5,5,8,8-tetramethyl-6,7-dihydro-1H-benzo[f]benzimidazole.
What is the SMILES notation for 2-[4-methoxy-3-methyl-2-(sulfosulfanylmethyl)pyridin-1-ium-1-yl]-5,5,8,8-tetramethyl-6,7-dihydro-1H-benzo[f]benzimidazole?
The canonical SMILES for 2-[4-methoxy-3-methyl-2-(sulfosulfanylmethyl)pyridin-1-ium-1-yl]-5,5,8,8-tetramethyl-6,7-dihydro-1H-benzo[f]benzimidazole is COc1cc[n+](-c2nc3cc4c(cc3[nH]2)C(C)(C)CCC4(C)C)c(CSS(=O)(=O)O)c1C.
What is the InChIKey of 2-[4-methoxy-3-methyl-2-(sulfosulfanylmethyl)pyridin-1-ium-1-yl]-5,5,8,8-tetramethyl-6,7-dihydro-1H-benzo[f]benzimidazole?
The InChIKey is RUCUAHJPWGXWKC-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N3O4S2/c1-14-19(13-31-32(27,28)29)26(10-7-20(14)30-6)21-24-17-11-15-16(12-18(17)25-21)23(4,5)9-8-22(15,2)3/h7,10-12H,8-9,13H2,1-6H3,(H-,24,25,27,28,29)/p+1.
What are the key properties of 2-[4-methoxy-3-methyl-2-(sulfosulfanylmethyl)pyridin-1-ium-1-yl]-5,5,8,8-tetramethyl-6,7-dihydro-1H-benzo[f]benzimidazole?
2-[4-methoxy-3-methyl-2-(sulfosulfanylmethyl)pyridin-1-ium-1-yl]-5,5,8,8-tetramethyl-6,7-dihydro-1H-benzo[f]benzimidazole has a molecular weight of 476.64 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-methyl-2-(sulfosulfanylmethyl)pyridin-1-ium-1-yl]-5,5,8,8-tetramethyl-6,7-dihydro-1H-benzo[f]benzimidazole is sourced from PubChem (CID 21295877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).