6-[2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid

C44H57N2O7S+ — CID 123404688

About 6-[2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid

6-[2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid (PubChem CID 123404688) has the molecular formula C44H57N2O7S+ and a molecular weight of 758.01 g/mol. Its IUPAC name is 6-[2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
• PubChem CID: 123404688
• Molecular Formula: C44H57N2O7S+
• Molecular Weight: 758.01 g/mol
• Exact Mass: 757.39
• IUPAC Name: 6-[2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
• SMILES: CCN1c2cc3c(cc2C(C)=CC1(C)C)C(=CC=CC=CC1=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)CCOC)C=C(C(C)(C)C)O3
• InChI: InChI=1S/C44H56N2O7S/c1-10-46-37-28-38-34(27-33(37)30(2)29-43(46,6)7)31(25-40(53-38)42(3,4)5)17-13-11-14-18-39-44(8,22-24-52-9)35-26-32(54(49,50)51)20-21-36(35)45(39)23-16-12-15-19-41(47)48/h11,13-14,17-18,20-21,25-29H,10,12,15-16,19,22-24H2,1-9H3,(H-,47,48,49,50,51)/p+1
• InChIKey: IIYXCEYQVJRRBY-UHFFFAOYSA-O
• XLogP: 9.51
• TPSA: 116.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.01
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 6-[2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?

The IUPAC name of 6-[2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid (CID 123404688) is 6-[2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?

The canonical SMILES for 6-[2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid is CCN1c2cc3c(cc2C(C)=CC1(C)C)C(=CC=CC=CC1=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)CCOC)C=C(C(C)(C)C)O3.

What is the InChIKey of 6-[2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?

The InChIKey is IIYXCEYQVJRRBY-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H56N2O7S/c1-10-46-37-28-38-34(27-33(37)30(2)29-43(46,6)7)31(25-40(53-38)42(3,4)5)17-13-11-14-18-39-44(8,22-24-52-9)35-26-32(54(49,50)51)20-21-36(35)45(39)23-16-12-15-19-41(47)48/h11,13-14,17-18,20-21,25-29H,10,12,15-16,19,22-24H2,1-9H3,(H-,47,48,49,50,51)/p+1.

What are the key properties of 6-[2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?

6-[2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid has a molecular weight of 758.01 g/mol, XLogP of 9.51, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 123404688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).