[4-tert-butyl-2-[(1E,3E,5E)-5-[3,3-dimethyl-1-(6-methylhept-6-enyl)-5-sulfoindol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-diethylazanium;ethane

C42H59N2O4S+ — CID 145127876

About [4-tert-butyl-2-[(1E,3E,5E)-5-[3,3-dimethyl-1-(6-methylhept-6-enyl)-5-sulfoindol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-diethylazanium;ethane

[4-tert-butyl-2-[(1E,3E,5E)-5-[3,3-dimethyl-1-(6-methylhept-6-enyl)-5-sulfoindol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-diethylazanium;ethane (PubChem CID 145127876) has the molecular formula C42H59N2O4S+ and a molecular weight of 688.01 g/mol. Its IUPAC name is [4-tert-butyl-2-[(1E,3E,5E)-5-[3,3-dimethyl-1-(6-methylhept-6-enyl)-5-sulfoindol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-diethylazanium;ethane.

Molecular Properties

• Compound Name: [4-tert-butyl-2-[(1E,3E,5E)-5-[3,3-dimethyl-1-(6-methylhept-6-enyl)-5-sulfoindol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-diethylazanium;ethane
• PubChem CID: 145127876
• Molecular Formula: C42H59N2O4S+
• Molecular Weight: 688.01 g/mol
• Exact Mass: 687.42
• IUPAC Name: [4-tert-butyl-2-[(1E,3E,5E)-5-[3,3-dimethyl-1-(6-methylhept-6-enyl)-5-sulfoindol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-diethylazanium;ethane
• SMILES: C=C(C)CCCCCN1/C(=C/C=C/C=C/c2cc(C(C)(C)C)c3ccc(=[N+](CC)CC)cc-3o2)C(C)(C)c2cc(S(=O)(=O)O)ccc21.CC
• InChI: InChI=1S/C40H52N2O4S.C2H6/c1-10-41(11-2)30-21-23-33-34(39(5,6)7)27-31(46-37(33)26-30)19-15-12-16-20-38-40(8,9)35-28-32(47(43,44)45)22-24-36(35)42(38)25-17-13-14-18-29(3)4;1-2/h12,15-16,19-24,26-28H,3,10-11,13-14,17-18,25H2,1-2,4-9H3;1-2H3/p+1
• InChIKey: XJGZJNDZGHNJCS-UHFFFAOYSA-O
• XLogP: 10.15
• TPSA: 73.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.01
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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-tert-butyl-2-[(1E,3E,5E)-5-[3,3-dimethyl-1-(6-methylhept-6-enyl)-5-sulfoindol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-diethylazanium;ethane?

The IUPAC name of [4-tert-butyl-2-[(1E,3E,5E)-5-[3,3-dimethyl-1-(6-methylhept-6-enyl)-5-sulfoindol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-diethylazanium;ethane (CID 145127876) is [4-tert-butyl-2-[(1E,3E,5E)-5-[3,3-dimethyl-1-(6-methylhept-6-enyl)-5-sulfoindol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-diethylazanium;ethane.

What is the SMILES notation for [4-tert-butyl-2-[(1E,3E,5E)-5-[3,3-dimethyl-1-(6-methylhept-6-enyl)-5-sulfoindol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-diethylazanium;ethane?

The canonical SMILES for [4-tert-butyl-2-[(1E,3E,5E)-5-[3,3-dimethyl-1-(6-methylhept-6-enyl)-5-sulfoindol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-diethylazanium;ethane is C=C(C)CCCCCN1/C(=C/C=C/C=C/c2cc(C(C)(C)C)c3ccc(=[N+](CC)CC)cc-3o2)C(C)(C)c2cc(S(=O)(=O)O)ccc21.CC.

What is the InChIKey of [4-tert-butyl-2-[(1E,3E,5E)-5-[3,3-dimethyl-1-(6-methylhept-6-enyl)-5-sulfoindol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-diethylazanium;ethane?

The InChIKey is XJGZJNDZGHNJCS-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H52N2O4S.C2H6/c1-10-41(11-2)30-21-23-33-34(39(5,6)7)27-31(46-37(33)26-30)19-15-12-16-20-38-40(8,9)35-28-32(47(43,44)45)22-24-36(35)42(38)25-17-13-14-18-29(3)4;1-2/h12,15-16,19-24,26-28H,3,10-11,13-14,17-18,25H2,1-2,4-9H3;1-2H3/p+1.

What are the key properties of [4-tert-butyl-2-[(1E,3E,5E)-5-[3,3-dimethyl-1-(6-methylhept-6-enyl)-5-sulfoindol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-diethylazanium;ethane?

[4-tert-butyl-2-[(1E,3E,5E)-5-[3,3-dimethyl-1-(6-methylhept-6-enyl)-5-sulfoindol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-diethylazanium;ethane has a molecular weight of 688.01 g/mol, XLogP of 10.15, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-tert-butyl-2-[(1E,3E,5E)-5-[3,3-dimethyl-1-(6-methylhept-6-enyl)-5-sulfoindol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-diethylazanium;ethane is sourced from PubChem (CID 145127876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).