3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-7-sulfobenzo[e]indol-3-yl]propanoic acid

C55H52N3O10S2+ — CID 154934661

About 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-7-sulfobenzo[e]indol-3-yl]propanoic acid

3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-7-sulfobenzo[e]indol-3-yl]propanoic acid (PubChem CID 154934661) has the molecular formula C55H52N3O10S2+ and a molecular weight of 979.17 g/mol. Its IUPAC name is 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-7-sulfobenzo[e]indol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-7-sulfobenzo[e]indol-3-yl]propanoic acid
• PubChem CID: 154934661
• Molecular Formula: C55H52N3O10S2+
• Molecular Weight: 979.17 g/mol
• Exact Mass: 978.31
• IUPAC Name: 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-7-sulfobenzo[e]indol-3-yl]propanoic acid
• SMILES: CC1(C)C(/C=C/C2=C(N(c3ccccc3)c3ccccc3)/C(=C/C=C3\N(CCC(=O)O)c4ccc5cc(S(=O)(=O)O)ccc5c4C3(C)C)CC2)=[N+](CCC(=O)O)c2ccc3cc(S(=O)(=O)O)ccc3c21
• InChI: InChI=1S/C55H51N3O10S2/c1-54(2)47(56(31-29-49(59)60)45-25-17-37-33-41(69(63,64)65)21-23-43(37)51(45)54)27-19-35-15-16-36(53(35)58(39-11-7-5-8-12-39)40-13-9-6-10-14-40)20-28-48-55(3,4)52-44-24-22-42(70(66,67)68)34-38(44)18-26-46(52)57(48)32-30-50(61)62/h5-14,17-28,33-34H,15-16,29-32H2,1-4H3,(H3-,59,60,61,62,63,64,65,66,67,68)/p+1
• InChIKey: IJHSHSXJYOSQHO-UHFFFAOYSA-O
• XLogP: 10.86
• TPSA: 192.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.17
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-7-sulfobenzo[e]indol-3-yl]propanoic acid?

The IUPAC name of 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-7-sulfobenzo[e]indol-3-yl]propanoic acid (CID 154934661) is 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-7-sulfobenzo[e]indol-3-yl]propanoic acid.

What is the SMILES notation for 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-7-sulfobenzo[e]indol-3-yl]propanoic acid?

The canonical SMILES for 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-7-sulfobenzo[e]indol-3-yl]propanoic acid is CC1(C)C(/C=C/C2=C(N(c3ccccc3)c3ccccc3)/C(=C/C=C3\N(CCC(=O)O)c4ccc5cc(S(=O)(=O)O)ccc5c4C3(C)C)CC2)=[N+](CCC(=O)O)c2ccc3cc(S(=O)(=O)O)ccc3c21.

What is the InChIKey of 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-7-sulfobenzo[e]indol-3-yl]propanoic acid?

The InChIKey is IJHSHSXJYOSQHO-UHFFFAOYSA-O. The full InChI is InChI=1S/C55H51N3O10S2/c1-54(2)47(56(31-29-49(59)60)45-25-17-37-33-41(69(63,64)65)21-23-43(37)51(45)54)27-19-35-15-16-36(53(35)58(39-11-7-5-8-12-39)40-13-9-6-10-14-40)20-28-48-55(3,4)52-44-24-22-42(70(66,67)68)34-38(44)18-26-46(52)57(48)32-30-50(61)62/h5-14,17-28,33-34H,15-16,29-32H2,1-4H3,(H3-,59,60,61,62,63,64,65,66,67,68)/p+1.

What are the key properties of 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-7-sulfobenzo[e]indol-3-yl]propanoic acid?

3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-7-sulfobenzo[e]indol-3-yl]propanoic acid has a molecular weight of 979.17 g/mol, XLogP of 10.86, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-7-sulfobenzo[e]indol-3-yl]propanoic acid is sourced from PubChem (CID 154934661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).