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

C29H34ClN5O2S2 — CID 88655653

IUPAC2-[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
SMILESCOc1cc[n+](-c2nc3cc4c(cc3[nH]2)C(C)(C)C(=O)C4(C)C)c(Cc2nc(=S)cc(CCCS)[nH]2)c1C.[Cl-]
InChIInChI=1S/C29H33N5O2S2.ClH/c1-16-22(15-24-30-17(8-7-11-37)12-25(38)33-24)34(10-9-23(16)36-6)27-31-20-13-18-19(14-21(20)32-27)29(4,5)26(35)28(18,2)3;/h9-10,12-14H,7-8,11,15H2,1-6H3,(H2-,30,31,32,33,37,38);1H
InChIKeyKLRRNZTVMMXTSF-UHFFFAOYSA-N
MW584.21 g/mol
LogP2.20
Rot. Bonds7

About 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

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 (PubChem CID 88655653) has the molecular formula C29H34ClN5O2S2 and a molecular weight of 584.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID88655653
Molecular FormulaC29H34ClN5O2S2
Molecular Weight584.21 g/mol
Exact Mass583.18
IUPAC Name2-[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
SMILESCOc1cc[n+](-c2nc3cc4c(cc3[nH]2)C(C)(C)C(=O)C4(C)C)c(Cc2nc(=S)cc(CCCS)[nH]2)c1C.[Cl-]
InChIInChI=1S/C29H33N5O2S2.ClH/c1-16-22(15-24-30-17(8-7-11-37)12-25(38)33-24)34(10-9-23(16)36-6)27-31-20-13-18-19(14-21(20)32-27)29(4,5)26(35)28(18,2)3;/h9-10,12-14H,7-8,11,15H2,1-6H3,(H2-,30,31,32,33,37,38);1H
InChIKeyKLRRNZTVMMXTSF-UHFFFAOYSA-N
XLogP2.20
TPSA87.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.21
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc[n+](-c2nc3cc4c(cc3[nH]2)C(C)(C)C(=O)C4(C)C)c(Cc2nc(=S)cc(CCCS)[nH]2)c1C.[Cl-].
What is the InChIKey of 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?
The InChIKey is KLRRNZTVMMXTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2S2.ClH/c1-16-22(15-24-30-17(8-7-11-37)12-25(38)33-24)34(10-9-23(16)36-6)27-31-20-13-18-19(14-21(20)32-27)29(4,5)26(35)28(18,2)3;/h9-10,12-14H,7-8,11,15H2,1-6H3,(H2-,30,31,32,33,37,38);1H.
What are the key properties of 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?
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 has a molecular weight of 584.21 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88655653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).