4-[(2Z)-2-[(2E)-2-[2-(3,4-diaminophenyl)-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

C44H55N4O6S2+ — CID 136897857

About 4-[(2Z)-2-[(2E)-2-[2-(3,4-diaminophenyl)-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

4-[(2Z)-2-[(2E)-2-[2-(3,4-diaminophenyl)-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (PubChem CID 136897857) has the molecular formula C44H55N4O6S2+ and a molecular weight of 800.08 g/mol. Its IUPAC name is 4-[(2Z)-2-[(2E)-2-[2-(3,4-diaminophenyl)-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[(2Z)-2-[(2E)-2-[2-(3,4-diaminophenyl)-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
• PubChem CID: 136897857
• Molecular Formula: C44H55N4O6S2+
• Molecular Weight: 800.08 g/mol
• Exact Mass: 799.36
• IUPAC Name: 4-[(2Z)-2-[(2E)-2-[2-(3,4-diaminophenyl)-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
• SMILES: CC1(C)C(C=CC2=C(c3ccc(N)c(N)c3)/C(=C/C=C3\N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccccc21
• InChI: InChI=1S/C44H54N4O6S2/c1-43(2)34-16-5-7-18-38(34)47(26-9-11-28-55(49,50)51)40(43)24-21-31-14-13-15-32(42(31)33-20-23-36(45)37(46)30-33)22-25-41-44(3,4)35-17-6-8-19-39(35)48(41)27-10-12-29-56(52,53)54/h5-8,16-25,30,45H,9-15,26-29,46H2,1-4H3,(H2,49,50,51,52,53,54)/p+1/b31-21+,40-24-
• InChIKey: ZGHDSPJUKVFXSU-BXRNWVADSA-O
• XLogP: 8.37
• TPSA: 167.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.08
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 4-[(2Z)-2-[(2E)-2-[2-(3,4-diaminophenyl)-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[(2Z)-2-[(2E)-2-[2-(3,4-diaminophenyl)-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (CID 136897857) is 4-[(2Z)-2-[(2E)-2-[2-(3,4-diaminophenyl)-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[(2Z)-2-[(2E)-2-[2-(3,4-diaminophenyl)-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[(2Z)-2-[(2E)-2-[2-(3,4-diaminophenyl)-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is CC1(C)C(C=CC2=C(c3ccc(N)c(N)c3)/C(=C/C=C3\N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccccc21.

What is the InChIKey of 4-[(2Z)-2-[(2E)-2-[2-(3,4-diaminophenyl)-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The InChIKey is ZGHDSPJUKVFXSU-BXRNWVADSA-O. The full InChI is InChI=1S/C44H54N4O6S2/c1-43(2)34-16-5-7-18-38(34)47(26-9-11-28-55(49,50)51)40(43)24-21-31-14-13-15-32(42(31)33-20-23-36(45)37(46)30-33)22-25-41-44(3,4)35-17-6-8-19-39(35)48(41)27-10-12-29-56(52,53)54/h5-8,16-25,30,45H,9-15,26-29,46H2,1-4H3,(H2,49,50,51,52,53,54)/p+1/b31-21+,40-24-.

What are the key properties of 4-[(2Z)-2-[(2E)-2-[2-(3,4-diaminophenyl)-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

4-[(2Z)-2-[(2E)-2-[2-(3,4-diaminophenyl)-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid has a molecular weight of 800.08 g/mol, XLogP of 8.37, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2Z)-2-[(2E)-2-[2-(3,4-diaminophenyl)-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 136897857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).