benzenesulfonyl-[(2E)-2-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]-methylazanium

C42H50N3O8S3+ — CID 123987291

About benzenesulfonyl-[(2E)-2-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]-methylazanium

benzenesulfonyl-[(2E)-2-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]-methylazanium (PubChem CID 123987291) has the molecular formula C42H50N3O8S3+ and a molecular weight of 821.08 g/mol. Its IUPAC name is benzenesulfonyl-[(2E)-2-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]-methylazanium.

Molecular Properties

• Compound Name: benzenesulfonyl-[(2E)-2-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]-methylazanium
• PubChem CID: 123987291
• Molecular Formula: C42H50N3O8S3+
• Molecular Weight: 821.08 g/mol
• Exact Mass: 820.28
• IUPAC Name: benzenesulfonyl-[(2E)-2-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]-methylazanium
• SMILES: C/[N+](=C1/C(=CC=C2N(CCCS(=O)(=O)O)c3ccccc3C2(C)C)CC/C1=C\C=C1\N(CCCS(=O)(=O)O)c2ccccc2C1(C)C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C42H49N3O8S3/c1-41(2)34-17-9-11-19-36(34)44(27-13-29-54(46,47)48)38(41)25-23-31-21-22-32(40(31)43(5)56(52,53)33-15-7-6-8-16-33)24-26-39-42(3,4)35-18-10-12-20-37(35)45(39)28-14-30-55(49,50)51/h6-12,15-20,23-26H,13-14,21-22,27-30H2,1-5H3,(H-,46,47,48,49,50,51)/p+1
• InChIKey: AXSVIKNDKBQCRJ-UHFFFAOYSA-O
• XLogP: 7.02
• TPSA: 152.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.08
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl-[(2E)-2-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]-methylazanium?

The IUPAC name of benzenesulfonyl-[(2E)-2-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]-methylazanium (CID 123987291) is benzenesulfonyl-[(2E)-2-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]-methylazanium.

What is the SMILES notation for benzenesulfonyl-[(2E)-2-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]-methylazanium?

The canonical SMILES for benzenesulfonyl-[(2E)-2-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]-methylazanium is C/[N+](=C1/C(=CC=C2N(CCCS(=O)(=O)O)c3ccccc3C2(C)C)CC/C1=C\C=C1\N(CCCS(=O)(=O)O)c2ccccc2C1(C)C)S(=O)(=O)c1ccccc1.

What is the InChIKey of benzenesulfonyl-[(2E)-2-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]-methylazanium?

The InChIKey is AXSVIKNDKBQCRJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H49N3O8S3/c1-41(2)34-17-9-11-19-36(34)44(27-13-29-54(46,47)48)38(41)25-23-31-21-22-32(40(31)43(5)56(52,53)33-15-7-6-8-16-33)24-26-39-42(3,4)35-18-10-12-20-37(35)45(39)28-14-30-55(49,50)51/h6-12,15-20,23-26H,13-14,21-22,27-30H2,1-5H3,(H-,46,47,48,49,50,51)/p+1.

What are the key properties of benzenesulfonyl-[(2E)-2-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]-methylazanium?

benzenesulfonyl-[(2E)-2-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]-methylazanium has a molecular weight of 821.08 g/mol, XLogP of 7.02, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzenesulfonyl-[(2E)-2-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]-methylazanium is sourced from PubChem (CID 123987291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).