(2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(1,1-dimethyl-3-pentyl-7-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-7-sulfonic acid

C53H59N2O8S3+ — CID 153280727

About (2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(1,1-dimethyl-3-pentyl-7-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-7-sulfonic acid

(2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(1,1-dimethyl-3-pentyl-7-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-7-sulfonic acid (PubChem CID 153280727) has the molecular formula C53H59N2O8S3+ and a molecular weight of 948.26 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(1,1-dimethyl-3-pentyl-7-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-7-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(1,1-dimethyl-3-pentyl-7-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-7-sulfonic acid
• PubChem CID: 153280727
• Molecular Formula: C53H59N2O8S3+
• Molecular Weight: 948.26 g/mol
• Exact Mass: 947.34
• IUPAC Name: (2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(1,1-dimethyl-3-pentyl-7-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-7-sulfonic acid
• SMILES: CCCCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CCCCC)c4ccc5cc(S(=O)(=O)O)ccc5c4C3(C)C)=C2S(=O)(=O)c2ccccc2)C(C)(C)c2c1ccc1cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C53H58N2O8S3/c1-7-9-14-32-54-45-28-20-38-34-41(65(58,59)60)24-26-43(38)49(45)52(3,4)47(54)30-22-36-18-19-37(51(36)64(56,57)40-16-12-11-13-17-40)23-31-48-53(5,6)50-44-27-25-42(66(61,62)63)35-39(44)21-29-46(50)55(48)33-15-10-8-2/h11-13,16-17,20-31,34-35H,7-10,14-15,18-19,32-33H2,1-6H3,(H-,58,59,60,61,62,63)/p+1
• InChIKey: OFMJMHZVVRLVCA-UHFFFAOYSA-O
• XLogP: 11.93
• TPSA: 149.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.26
LogP ≤ 5	11.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(1,1-dimethyl-3-pentyl-7-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-7-sulfonic acid?

The IUPAC name of (2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(1,1-dimethyl-3-pentyl-7-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-7-sulfonic acid (CID 153280727) is (2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(1,1-dimethyl-3-pentyl-7-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-7-sulfonic acid.

What is the SMILES notation for (2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(1,1-dimethyl-3-pentyl-7-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-7-sulfonic acid?

The canonical SMILES for (2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(1,1-dimethyl-3-pentyl-7-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-7-sulfonic acid is CCCCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CCCCC)c4ccc5cc(S(=O)(=O)O)ccc5c4C3(C)C)=C2S(=O)(=O)c2ccccc2)C(C)(C)c2c1ccc1cc(S(=O)(=O)O)ccc21.

What is the InChIKey of (2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(1,1-dimethyl-3-pentyl-7-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-7-sulfonic acid?

The InChIKey is OFMJMHZVVRLVCA-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H58N2O8S3/c1-7-9-14-32-54-45-28-20-38-34-41(65(58,59)60)24-26-43(38)49(45)52(3,4)47(54)30-22-36-18-19-37(51(36)64(56,57)40-16-12-11-13-17-40)23-31-48-53(5,6)50-44-27-25-42(66(61,62)63)35-39(44)21-29-46(50)55(48)33-15-10-8-2/h11-13,16-17,20-31,34-35H,7-10,14-15,18-19,32-33H2,1-6H3,(H-,58,59,60,61,62,63)/p+1.

What are the key properties of (2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(1,1-dimethyl-3-pentyl-7-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-7-sulfonic acid?

(2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(1,1-dimethyl-3-pentyl-7-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-7-sulfonic acid has a molecular weight of 948.26 g/mol, XLogP of 11.93, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(1,1-dimethyl-3-pentyl-7-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-7-sulfonic acid is sourced from PubChem (CID 153280727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).