(2E)-2-[(2E)-2-[2-(2,6-dichlorophenyl)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid

C44H51Cl2N2O12S4+ — CID 56969344

About (2E)-2-[(2E)-2-[2-(2,6-dichlorophenyl)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid

(2E)-2-[(2E)-2-[2-(2,6-dichlorophenyl)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid (PubChem CID 56969344) has the molecular formula C44H51Cl2N2O12S4+ and a molecular weight of 999.07 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[2-(2,6-dichlorophenyl)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[2-(2,6-dichlorophenyl)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
• PubChem CID: 56969344
• Molecular Formula: C44H51Cl2N2O12S4+
• Molecular Weight: 999.07 g/mol
• Exact Mass: 997.17
• IUPAC Name: (2E)-2-[(2E)-2-[2-(2,6-dichlorophenyl)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
• SMILES: CC1(C)C(/C=C/C2=C(c3c(Cl)cccc3Cl)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C44H50Cl2N2O12S4/c1-43(2)33-27-31(63(55,56)57)17-19-37(33)47(23-5-7-25-61(49,50)51)39(43)21-15-29-11-9-12-30(41(29)42-35(45)13-10-14-36(42)46)16-22-40-44(3,4)34-28-32(64(58,59)60)18-20-38(34)48(40)24-6-8-26-62(52,53)54/h10,13-22,27-28H,5-9,11-12,23-26H2,1-4H3,(H3-,49,50,51,52,53,54,55,56,57,58,59,60)/p+1
• InChIKey: PBYMXBGZXBHGFD-UHFFFAOYSA-O
• XLogP: 9.00
• TPSA: 223.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.07
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-(2,6-dichlorophenyl)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?

The IUPAC name of (2E)-2-[(2E)-2-[2-(2,6-dichlorophenyl)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid (CID 56969344) is (2E)-2-[(2E)-2-[2-(2,6-dichlorophenyl)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid.

What is the SMILES notation for (2E)-2-[(2E)-2-[2-(2,6-dichlorophenyl)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?

The canonical SMILES for (2E)-2-[(2E)-2-[2-(2,6-dichlorophenyl)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid is CC1(C)C(/C=C/C2=C(c3c(Cl)cccc3Cl)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of (2E)-2-[(2E)-2-[2-(2,6-dichlorophenyl)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?

The InChIKey is PBYMXBGZXBHGFD-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H50Cl2N2O12S4/c1-43(2)33-27-31(63(55,56)57)17-19-37(33)47(23-5-7-25-61(49,50)51)39(43)21-15-29-11-9-12-30(41(29)42-35(45)13-10-14-36(42)46)16-22-40-44(3,4)34-28-32(64(58,59)60)18-20-38(34)48(40)24-6-8-26-62(52,53)54/h10,13-22,27-28H,5-9,11-12,23-26H2,1-4H3,(H3-,49,50,51,52,53,54,55,56,57,58,59,60)/p+1.

What are the key properties of (2E)-2-[(2E)-2-[2-(2,6-dichlorophenyl)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?

(2E)-2-[(2E)-2-[2-(2,6-dichlorophenyl)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid has a molecular weight of 999.07 g/mol, XLogP of 9.00, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[2-(2,6-dichlorophenyl)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid is sourced from PubChem (CID 56969344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).