3-[2-[2-[2-(3,4-diaminophenoxy)-3-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid

C42H51N4O7S2+ — CID 102466277

About 3-[2-[2-[2-(3,4-diaminophenoxy)-3-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid

3-[2-[2-[2-(3,4-diaminophenoxy)-3-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid (PubChem CID 102466277) has the molecular formula C42H51N4O7S2+ and a molecular weight of 788.02 g/mol. Its IUPAC name is 3-[2-[2-[2-(3,4-diaminophenoxy)-3-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[2-(3,4-diaminophenoxy)-3-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
• PubChem CID: 102466277
• Molecular Formula: C42H51N4O7S2+
• Molecular Weight: 788.02 g/mol
• Exact Mass: 787.32
• IUPAC Name: 3-[2-[2-[2-(3,4-diaminophenoxy)-3-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
• SMILES: CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2Oc2ccc(N)c(N)c2)N(CCCS(=O)(=O)O)c2ccccc21
• InChI: InChI=1S/C42H50N4O7S2/c1-41(2)32-14-5-7-16-36(32)45(24-10-26-54(47,48)49)38(41)22-18-29-12-9-13-30(40(29)53-31-20-21-34(43)35(44)28-31)19-23-39-42(3,4)33-15-6-8-17-37(33)46(39)25-11-27-55(50,51)52/h5-8,14-23,28H,9-13,24-27,43-44H2,1-4H3,(H-,47,48,49,50,51,52)/p+1
• InChIKey: VLHNFIQCFCKLHR-UHFFFAOYSA-O
• XLogP: 7.46
• TPSA: 176.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.02
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[2-[2-[2-(3,4-diaminophenoxy)-3-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[2-[2-(3,4-diaminophenoxy)-3-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid (CID 102466277) is 3-[2-[2-[2-(3,4-diaminophenoxy)-3-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[2-[2-(3,4-diaminophenoxy)-3-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[2-[2-(3,4-diaminophenoxy)-3-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid is CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2Oc2ccc(N)c(N)c2)N(CCCS(=O)(=O)O)c2ccccc21.

What is the InChIKey of 3-[2-[2-[2-(3,4-diaminophenoxy)-3-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?

The InChIKey is VLHNFIQCFCKLHR-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H50N4O7S2/c1-41(2)32-14-5-7-16-36(32)45(24-10-26-54(47,48)49)38(41)22-18-29-12-9-13-30(40(29)53-31-20-21-34(43)35(44)28-31)19-23-39-42(3,4)33-15-6-8-17-37(33)46(39)25-11-27-55(50,51)52/h5-8,14-23,28H,9-13,24-27,43-44H2,1-4H3,(H-,47,48,49,50,51,52)/p+1.

What are the key properties of 3-[2-[2-[2-(3,4-diaminophenoxy)-3-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?

3-[2-[2-[2-(3,4-diaminophenoxy)-3-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid has a molecular weight of 788.02 g/mol, XLogP of 7.46, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-(3,4-diaminophenoxy)-3-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 102466277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).