6-[2-[3-[2-tert-butyl-9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid

C47H65N2O10S+ — CID 123745982

About 6-[2-[3-[2-tert-butyl-9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid

6-[2-[3-[2-tert-butyl-9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid (PubChem CID 123745982) has the molecular formula C47H65N2O10S+ and a molecular weight of 850.11 g/mol. Its IUPAC name is 6-[2-[3-[2-tert-butyl-9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[3-[2-tert-butyl-9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
• PubChem CID: 123745982
• Molecular Formula: C47H65N2O10S+
• Molecular Weight: 850.11 g/mol
• Exact Mass: 849.44
• IUPAC Name: 6-[2-[3-[2-tert-butyl-9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
• SMILES: COCCOCCOCCOCCN1c2cc3c(cc2C(C)=CC1(C)C)C(=CC=CC1=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)C)C=C(C(C)(C)C)O3
• InChI: InChI=1S/C47H64N2O10S/c1-33-32-46(5,6)49(20-21-56-24-25-58-27-26-57-23-22-55-9)40-31-41-37(30-36(33)40)34(28-43(59-41)45(2,3)4)14-13-15-42-47(7,8)38-29-35(60(52,53)54)17-18-39(38)48(42)19-12-10-11-16-44(50)51/h13-15,17-18,28-32H,10-12,16,19-27H2,1-9H3,(H-,50,51,52,53,54)/p+1
• InChIKey: OYCQSGWZXRYTEJ-UHFFFAOYSA-O
• XLogP: 8.61
• TPSA: 144.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.11
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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': '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-[3-[2-tert-butyl-9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?

The IUPAC name of 6-[2-[3-[2-tert-butyl-9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid (CID 123745982) is 6-[2-[3-[2-tert-butyl-9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[3-[2-tert-butyl-9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?

The canonical SMILES for 6-[2-[3-[2-tert-butyl-9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid is COCCOCCOCCOCCN1c2cc3c(cc2C(C)=CC1(C)C)C(=CC=CC1=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)C)C=C(C(C)(C)C)O3.

What is the InChIKey of 6-[2-[3-[2-tert-butyl-9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?

The InChIKey is OYCQSGWZXRYTEJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H64N2O10S/c1-33-32-46(5,6)49(20-21-56-24-25-58-27-26-57-23-22-55-9)40-31-41-37(30-36(33)40)34(28-43(59-41)45(2,3)4)14-13-15-42-47(7,8)38-29-35(60(52,53)54)17-18-39(38)48(42)19-12-10-11-16-44(50)51/h13-15,17-18,28-32H,10-12,16,19-27H2,1-9H3,(H-,50,51,52,53,54)/p+1.

What are the key properties of 6-[2-[3-[2-tert-butyl-9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?

6-[2-[3-[2-tert-butyl-9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid has a molecular weight of 850.11 g/mol, XLogP of 8.61, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-[2-tert-butyl-9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 123745982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).