1-(5-carboxypentyl)-2-[3-[9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate

C49H60N2O10S — CID 147371457

About 1-(5-carboxypentyl)-2-[3-[9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate

1-(5-carboxypentyl)-2-[3-[9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate (PubChem CID 147371457) has the molecular formula C49H60N2O10S and a molecular weight of 869.09 g/mol. Its IUPAC name is 1-(5-carboxypentyl)-2-[3-[9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate.

Molecular Properties

• Compound Name: 1-(5-carboxypentyl)-2-[3-[9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
• PubChem CID: 147371457
• Molecular Formula: C49H60N2O10S
• Molecular Weight: 869.09 g/mol
• Exact Mass: 868.40
• IUPAC Name: 1-(5-carboxypentyl)-2-[3-[9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
• SMILES: COCCOCCOCCOCCN1c2cc3c(cc2C(C)=CC1(C)C)C(=CC=CC1=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)[O-])cc2C1(C)C)C=C(c1ccccc1)O3
• InChI: InChI=1S/C49H60N2O10S/c1-35-34-48(2,3)51(22-23-58-26-27-60-29-28-59-25-24-57-6)43-33-45-40(32-39(35)43)37(30-44(61-45)36-14-9-7-10-15-36)16-13-17-46-49(4,5)41-31-38(62(54,55)56)19-20-42(41)50(46)21-12-8-11-18-47(52)53/h7,9-10,13-17,19-20,30-34H,8,11-12,18,21-29H2,1-6H3,(H-,52,53,54,55,56)
• InChIKey: DJEIFQACDJQBCZ-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 146.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.09
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 1-(5-carboxypentyl)-2-[3-[9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate?

The IUPAC name of 1-(5-carboxypentyl)-2-[3-[9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate (CID 147371457) is 1-(5-carboxypentyl)-2-[3-[9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate.

What is the SMILES notation for 1-(5-carboxypentyl)-2-[3-[9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate?

The canonical SMILES for 1-(5-carboxypentyl)-2-[3-[9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate is COCCOCCOCCOCCN1c2cc3c(cc2C(C)=CC1(C)C)C(=CC=CC1=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)[O-])cc2C1(C)C)C=C(c1ccccc1)O3.

What is the InChIKey of 1-(5-carboxypentyl)-2-[3-[9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate?

The InChIKey is DJEIFQACDJQBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H60N2O10S/c1-35-34-48(2,3)51(22-23-58-26-27-60-29-28-59-25-24-57-6)43-33-45-40(32-39(35)43)37(30-44(61-45)36-14-9-7-10-15-36)16-13-17-46-49(4,5)41-31-38(62(54,55)56)19-20-42(41)50(46)21-12-8-11-18-47(52)53/h7,9-10,13-17,19-20,30-34H,8,11-12,18,21-29H2,1-6H3,(H-,52,53,54,55,56).

What are the key properties of 1-(5-carboxypentyl)-2-[3-[9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate?

1-(5-carboxypentyl)-2-[3-[9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate has a molecular weight of 869.09 g/mol, XLogP of 8.38, 22 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-carboxypentyl)-2-[3-[9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate is sourced from PubChem (CID 147371457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).