[(2E)-2-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium

C41H56N3O7S2+ — CID 159451154

About [(2E)-2-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium

[(2E)-2-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium (PubChem CID 159451154) has the molecular formula C41H56N3O7S2+ and a molecular weight of 767.05 g/mol. Its IUPAC name is [(2E)-2-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium.

Molecular Properties

• Compound Name: [(2E)-2-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium
• PubChem CID: 159451154
• Molecular Formula: C41H56N3O7S2+
• Molecular Weight: 767.05 g/mol
• Exact Mass: 766.36
• IUPAC Name: [(2E)-2-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium
• SMILES: C/[N+](CCO)=C1/C(=CC=C2N(CCCCS(=O)(=O)O)c3ccccc3C2(C)C)CCC/C1=C\C=C1\N(CCCCS(=O)(=O)O)c2ccccc2C1(C)C
• InChI: InChI=1S/C41H55N3O7S2/c1-40(2)33-17-6-8-19-35(33)43(25-10-12-29-52(46,47)48)37(40)23-21-31-15-14-16-32(39(31)42(5)27-28-45)22-24-38-41(3,4)34-18-7-9-20-36(34)44(38)26-11-13-30-53(49,50)51/h6-9,17-24,45H,10-16,25-30H2,1-5H3,(H-,46,47,48,49,50,51)/p+1
• InChIKey: PAKMKLUCDAAFQZ-UHFFFAOYSA-O
• XLogP: 6.80
• TPSA: 138.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.05
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium?

The IUPAC name of [(2E)-2-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium (CID 159451154) is [(2E)-2-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium.

What is the SMILES notation for [(2E)-2-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium?

The canonical SMILES for [(2E)-2-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium is C/[N+](CCO)=C1/C(=CC=C2N(CCCCS(=O)(=O)O)c3ccccc3C2(C)C)CCC/C1=C\C=C1\N(CCCCS(=O)(=O)O)c2ccccc2C1(C)C.

What is the InChIKey of [(2E)-2-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium?

The InChIKey is PAKMKLUCDAAFQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H55N3O7S2/c1-40(2)33-17-6-8-19-35(33)43(25-10-12-29-52(46,47)48)37(40)23-21-31-15-14-16-32(39(31)42(5)27-28-45)22-24-38-41(3,4)34-18-7-9-20-36(34)44(38)26-11-13-30-53(49,50)51/h6-9,17-24,45H,10-16,25-30H2,1-5H3,(H-,46,47,48,49,50,51)/p+1.

What are the key properties of [(2E)-2-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium?

[(2E)-2-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium has a molecular weight of 767.05 g/mol, XLogP of 6.80, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E)-2-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium is sourced from PubChem (CID 159451154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).