4-[2-[3-[3,3-dimethyl-1-octadecyl-6-(4-sulfophenyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-octadecan-2-ylindol-6-yl]benzenesulfonate

C71H104N2O6S2 — CID 168797311

About 4-[2-[3-[3,3-dimethyl-1-octadecyl-6-(4-sulfophenyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-octadecan-2-ylindol-6-yl]benzenesulfonate

4-[2-[3-[3,3-dimethyl-1-octadecyl-6-(4-sulfophenyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-octadecan-2-ylindol-6-yl]benzenesulfonate (PubChem CID 168797311) has the molecular formula C71H104N2O6S2 and a molecular weight of 1145.75 g/mol. Its IUPAC name is 4-[2-[3-[3,3-dimethyl-1-octadecyl-6-(4-sulfophenyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-octadecan-2-ylindol-6-yl]benzenesulfonate.

Molecular Properties

• Compound Name: 4-[2-[3-[3,3-dimethyl-1-octadecyl-6-(4-sulfophenyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-octadecan-2-ylindol-6-yl]benzenesulfonate
• PubChem CID: 168797311
• Molecular Formula: C71H104N2O6S2
• Molecular Weight: 1145.75 g/mol
• Exact Mass: 1144.73
• IUPAC Name: 4-[2-[3-[3,3-dimethyl-1-octadecyl-6-(4-sulfophenyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-octadecan-2-ylindol-6-yl]benzenesulfonate
• SMILES: CCCCCCCCCCCCCCCCCC[N+]1=C(C=CC=C2N(C(C)CCCCCCCCCCCCCCCC)c3cc(-c4ccc(S(=O)(=O)[O-])cc4)ccc3C2(C)C)C(C)(C)c2ccc(-c3ccc(S(=O)(=O)O)cc3)cc21
• InChI: InChI=1S/C71H104N2O6S2/c1-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-54-72-66-55-60(58-42-48-62(49-43-58)80(74,75)76)46-52-64(66)70(4,5)68(72)40-38-41-69-71(6,7)65-53-47-61(59-44-50-63(51-45-59)81(77,78)79)56-67(65)73(69)57(3)39-36-34-32-30-28-26-23-21-19-17-15-13-11-9-2/h38,40-53,55-57H,8-37,39,54H2,1-7H3,(H-,74,75,76,77,78,79)
• InChIKey: ULARBCITQMESHO-UHFFFAOYSA-N
• XLogP: 20.31
• TPSA: 117.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1145.75
LogP ≤ 5	20.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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 4-[2-[3-[3,3-dimethyl-1-octadecyl-6-(4-sulfophenyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-octadecan-2-ylindol-6-yl]benzenesulfonate?

The IUPAC name of 4-[2-[3-[3,3-dimethyl-1-octadecyl-6-(4-sulfophenyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-octadecan-2-ylindol-6-yl]benzenesulfonate (CID 168797311) is 4-[2-[3-[3,3-dimethyl-1-octadecyl-6-(4-sulfophenyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-octadecan-2-ylindol-6-yl]benzenesulfonate.

What is the SMILES notation for 4-[2-[3-[3,3-dimethyl-1-octadecyl-6-(4-sulfophenyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-octadecan-2-ylindol-6-yl]benzenesulfonate?

The canonical SMILES for 4-[2-[3-[3,3-dimethyl-1-octadecyl-6-(4-sulfophenyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-octadecan-2-ylindol-6-yl]benzenesulfonate is CCCCCCCCCCCCCCCCCC[N+]1=C(C=CC=C2N(C(C)CCCCCCCCCCCCCCCC)c3cc(-c4ccc(S(=O)(=O)[O-])cc4)ccc3C2(C)C)C(C)(C)c2ccc(-c3ccc(S(=O)(=O)O)cc3)cc21.

What is the InChIKey of 4-[2-[3-[3,3-dimethyl-1-octadecyl-6-(4-sulfophenyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-octadecan-2-ylindol-6-yl]benzenesulfonate?

The InChIKey is ULARBCITQMESHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H104N2O6S2/c1-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-54-72-66-55-60(58-42-48-62(49-43-58)80(74,75)76)46-52-64(66)70(4,5)68(72)40-38-41-69-71(6,7)65-53-47-61(59-44-50-63(51-45-59)81(77,78)79)56-67(65)73(69)57(3)39-36-34-32-30-28-26-23-21-19-17-15-13-11-9-2/h38,40-53,55-57H,8-37,39,54H2,1-7H3,(H-,74,75,76,77,78,79).

What are the key properties of 4-[2-[3-[3,3-dimethyl-1-octadecyl-6-(4-sulfophenyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-octadecan-2-ylindol-6-yl]benzenesulfonate?

4-[2-[3-[3,3-dimethyl-1-octadecyl-6-(4-sulfophenyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-octadecan-2-ylindol-6-yl]benzenesulfonate has a molecular weight of 1145.75 g/mol, XLogP of 20.31, 39 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-[3,3-dimethyl-1-octadecyl-6-(4-sulfophenyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-octadecan-2-ylindol-6-yl]benzenesulfonate is sourced from PubChem (CID 168797311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).