N-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-(trioxidanylsulfanyl)benzenesulfonamide

C37H40N3O5S2+ — CID 59189267

About N-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-(trioxidanylsulfanyl)benzenesulfonamide

N-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-(trioxidanylsulfanyl)benzenesulfonamide (PubChem CID 59189267) has the molecular formula C37H40N3O5S2+ and a molecular weight of 670.88 g/mol. Its IUPAC name is N-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-(trioxidanylsulfanyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-(trioxidanylsulfanyl)benzenesulfonamide
• PubChem CID: 59189267
• Molecular Formula: C37H40N3O5S2+
• Molecular Weight: 670.88 g/mol
• Exact Mass: 670.24
• IUPAC Name: N-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-(trioxidanylsulfanyl)benzenesulfonamide
• SMILES: CN1/C(=C/C=C2\CCC(/C=C/C3=[N+](C)c4ccccc4C3(C)C)=C2N(SOOO)S(=O)(=O)c2ccccc2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C37H39N3O5S2/c1-36(2)29-16-10-12-18-31(29)38(5)33(36)24-22-26-20-21-27(23-25-34-37(3,4)30-17-11-13-19-32(30)39(34)6)35(26)40(46-45-44-41)47(42,43)28-14-8-7-9-15-28/h7-19,22-25H,20-21H2,1-6H3/p+1
• InChIKey: WATOQPHRLGCOML-UHFFFAOYSA-O
• XLogP: 8.21
• TPSA: 82.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.88
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-(trioxidanylsulfanyl)benzenesulfonamide?

The IUPAC name of N-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-(trioxidanylsulfanyl)benzenesulfonamide (CID 59189267) is N-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-(trioxidanylsulfanyl)benzenesulfonamide.

What is the SMILES notation for N-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-(trioxidanylsulfanyl)benzenesulfonamide?

The canonical SMILES for N-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-(trioxidanylsulfanyl)benzenesulfonamide is CN1/C(=C/C=C2\CCC(/C=C/C3=[N+](C)c4ccccc4C3(C)C)=C2N(SOOO)S(=O)(=O)c2ccccc2)C(C)(C)c2ccccc21.

What is the InChIKey of N-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-(trioxidanylsulfanyl)benzenesulfonamide?

The InChIKey is WATOQPHRLGCOML-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H39N3O5S2/c1-36(2)29-16-10-12-18-31(29)38(5)33(36)24-22-26-20-21-27(23-25-34-37(3,4)30-17-11-13-19-32(30)39(34)6)35(26)40(46-45-44-41)47(42,43)28-14-8-7-9-15-28/h7-19,22-25H,20-21H2,1-6H3/p+1.

What are the key properties of N-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-(trioxidanylsulfanyl)benzenesulfonamide?

N-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-(trioxidanylsulfanyl)benzenesulfonamide has a molecular weight of 670.88 g/mol, XLogP of 8.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-(trioxidanylsulfanyl)benzenesulfonamide is sourced from PubChem (CID 59189267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).