3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[2-ethyl-3,3-dimethyl-1-(3-sulfopropyl)indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid

C38H49ClN2O6S2 — CID 89289040

About 3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[2-ethyl-3,3-dimethyl-1-(3-sulfopropyl)indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid

3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[2-ethyl-3,3-dimethyl-1-(3-sulfopropyl)indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid (PubChem CID 89289040) has the molecular formula C38H49ClN2O6S2 and a molecular weight of 729.40 g/mol. Its IUPAC name is 3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[2-ethyl-3,3-dimethyl-1-(3-sulfopropyl)indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[2-ethyl-3,3-dimethyl-1-(3-sulfopropyl)indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
• PubChem CID: 89289040
• Molecular Formula: C38H49ClN2O6S2
• Molecular Weight: 729.40 g/mol
• Exact Mass: 728.27
• IUPAC Name: 3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[2-ethyl-3,3-dimethyl-1-(3-sulfopropyl)indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
• SMILES: CCC1(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)N(CCCS(=O)(=O)O)c2ccccc2C1(C)C
• InChI: InChI=1S/C38H49ClN2O6S2/c1-6-38(37(4,5)31-17-8-10-19-33(31)41(38)25-13-27-49(45,46)47)23-22-29-15-11-14-28(35(29)39)20-21-34-36(2,3)30-16-7-9-18-32(30)40(34)24-12-26-48(42,43)44/h7-10,16-23H,6,11-15,24-27H2,1-5H3,(H,42,43,44)(H,45,46,47)/b23-22+,28-20+,34-21+
• InChIKey: KNUAOLNANPTHBO-PXCMUPSHSA-N
• XLogP: 8.33
• TPSA: 115.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.40
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[2-ethyl-3,3-dimethyl-1-(3-sulfopropyl)indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[2-ethyl-3,3-dimethyl-1-(3-sulfopropyl)indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid (CID 89289040) is 3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[2-ethyl-3,3-dimethyl-1-(3-sulfopropyl)indol-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-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[2-ethyl-3,3-dimethyl-1-(3-sulfopropyl)indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[2-ethyl-3,3-dimethyl-1-(3-sulfopropyl)indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid is CCC1(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)N(CCCS(=O)(=O)O)c2ccccc2C1(C)C.

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

The InChIKey is KNUAOLNANPTHBO-PXCMUPSHSA-N. The full InChI is InChI=1S/C38H49ClN2O6S2/c1-6-38(37(4,5)31-17-8-10-19-33(31)41(38)25-13-27-49(45,46)47)23-22-29-15-11-14-28(35(29)39)20-21-34-36(2,3)30-16-7-9-18-32(30)40(34)24-12-26-48(42,43)44/h7-10,16-23H,6,11-15,24-27H2,1-5H3,(H,42,43,44)(H,45,46,47)/b23-22+,28-20+,34-21+.

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

3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[2-ethyl-3,3-dimethyl-1-(3-sulfopropyl)indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid has a molecular weight of 729.40 g/mol, XLogP of 8.33, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[2-ethyl-3,3-dimethyl-1-(3-sulfopropyl)indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 89289040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).