2-[2-[2-[4-(2-carboxyethyl)phenyl]-3-[2-[3,3-dimethyl-5-methylsulfonyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indole-5-sulfonate

C52H70N4O7S2+2 — CID 159739126

About 2-[2-[2-[4-(2-carboxyethyl)phenyl]-3-[2-[3,3-dimethyl-5-methylsulfonyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indole-5-sulfonate

2-[2-[2-[4-(2-carboxyethyl)phenyl]-3-[2-[3,3-dimethyl-5-methylsulfonyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indole-5-sulfonate (PubChem CID 159739126) has the molecular formula C52H70N4O7S2+2 and a molecular weight of 927.29 g/mol. Its IUPAC name is 2-[2-[2-[4-(2-carboxyethyl)phenyl]-3-[2-[3,3-dimethyl-5-methylsulfonyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indole-5-sulfonate.

Molecular Properties

• Compound Name: 2-[2-[2-[4-(2-carboxyethyl)phenyl]-3-[2-[3,3-dimethyl-5-methylsulfonyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indole-5-sulfonate
• PubChem CID: 159739126
• Molecular Formula: C52H70N4O7S2+2
• Molecular Weight: 927.29 g/mol
• Exact Mass: 926.47
• IUPAC Name: 2-[2-[2-[4-(2-carboxyethyl)phenyl]-3-[2-[3,3-dimethyl-5-methylsulfonyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indole-5-sulfonate
• SMILES: CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCC[N+](C)(C)C)c4ccc(S(C)(=O)=O)cc4C3(C)C)=C2c2ccc(CCC(=O)O)cc2)N(CCC[N+](C)(C)C)c2ccc(S(=O)(=O)[O-])cc21
• InChI: InChI=1S/C52H69N4O7S2/c1-51(2)43-35-41(64(11,59)60)24-26-45(43)53(31-13-33-55(5,6)7)47(51)28-22-38-15-12-16-39(50(38)40-20-17-37(18-21-40)19-30-49(57)58)23-29-48-52(3,4)44-36-42(65(61,62)63)25-27-46(44)54(48)32-14-34-56(8,9)10/h17-18,20-29,35-36H,12-16,19,30-34H2,1-11H3/q+1/p+1
• InChIKey: NCFITJNVWATRCP-UHFFFAOYSA-O
• XLogP: 8.38
• TPSA: 134.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.29
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-(2-carboxyethyl)phenyl]-3-[2-[3,3-dimethyl-5-methylsulfonyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indole-5-sulfonate?

The IUPAC name of 2-[2-[2-[4-(2-carboxyethyl)phenyl]-3-[2-[3,3-dimethyl-5-methylsulfonyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indole-5-sulfonate (CID 159739126) is 2-[2-[2-[4-(2-carboxyethyl)phenyl]-3-[2-[3,3-dimethyl-5-methylsulfonyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indole-5-sulfonate.

What is the SMILES notation for 2-[2-[2-[4-(2-carboxyethyl)phenyl]-3-[2-[3,3-dimethyl-5-methylsulfonyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indole-5-sulfonate?

The canonical SMILES for 2-[2-[2-[4-(2-carboxyethyl)phenyl]-3-[2-[3,3-dimethyl-5-methylsulfonyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indole-5-sulfonate is CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCC[N+](C)(C)C)c4ccc(S(C)(=O)=O)cc4C3(C)C)=C2c2ccc(CCC(=O)O)cc2)N(CCC[N+](C)(C)C)c2ccc(S(=O)(=O)[O-])cc21.

What is the InChIKey of 2-[2-[2-[4-(2-carboxyethyl)phenyl]-3-[2-[3,3-dimethyl-5-methylsulfonyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indole-5-sulfonate?

The InChIKey is NCFITJNVWATRCP-UHFFFAOYSA-O. The full InChI is InChI=1S/C52H69N4O7S2/c1-51(2)43-35-41(64(11,59)60)24-26-45(43)53(31-13-33-55(5,6)7)47(51)28-22-38-15-12-16-39(50(38)40-20-17-37(18-21-40)19-30-49(57)58)23-29-48-52(3,4)44-36-42(65(61,62)63)25-27-46(44)54(48)32-14-34-56(8,9)10/h17-18,20-29,35-36H,12-16,19,30-34H2,1-11H3/q+1/p+1.

What are the key properties of 2-[2-[2-[4-(2-carboxyethyl)phenyl]-3-[2-[3,3-dimethyl-5-methylsulfonyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indole-5-sulfonate?

2-[2-[2-[4-(2-carboxyethyl)phenyl]-3-[2-[3,3-dimethyl-5-methylsulfonyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indole-5-sulfonate has a molecular weight of 927.29 g/mol, XLogP of 8.38, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[4-(2-carboxyethyl)phenyl]-3-[2-[3,3-dimethyl-5-methylsulfonyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indole-5-sulfonate is sourced from PubChem (CID 159739126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).