6-[2-[(E,3Z)-3-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid

C42H47N2O6S+ — CID 177495766

About 6-[2-[(E,3Z)-3-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid

6-[2-[(E,3Z)-3-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid (PubChem CID 177495766) has the molecular formula C42H47N2O6S+ and a molecular weight of 707.91 g/mol. Its IUPAC name is 6-[2-[(E,3Z)-3-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[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-[(E,3Z)-3-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
• PubChem CID: 177495766
• Molecular Formula: C42H47N2O6S+
• Molecular Weight: 707.91 g/mol
• Exact Mass: 707.31
• IUPAC Name: 6-[2-[(E,3Z)-3-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
• SMILES: CCN1c2cc3c(cc2C(C)=CC1(C)C)/C(=C\C=C\C1=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)C)C=C(c1ccccc1)O3
• InChI: InChI=1S/C42H46N2O6S/c1-7-44-36-26-38-33(25-32(36)28(2)27-41(44,3)4)30(23-37(50-38)29-15-10-8-11-16-29)17-14-18-39-42(5,6)34-24-31(51(47,48)49)20-21-35(34)43(39)22-13-9-12-19-40(45)46/h8,10-11,14-18,20-21,23-27H,7,9,12-13,19,22H2,1-6H3,(H-,45,46,47,48,49)/p+1
• InChIKey: PNUDNCMOAMXWBY-UHFFFAOYSA-O
• XLogP: 9.05
• TPSA: 107.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.91
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(E,3Z)-3-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[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-[(E,3Z)-3-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid (CID 177495766) is 6-[2-[(E,3Z)-3-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[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-[(E,3Z)-3-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[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-[(E,3Z)-3-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid is CCN1c2cc3c(cc2C(C)=CC1(C)C)/C(=C\C=C\C1=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)C)C=C(c1ccccc1)O3.

What is the InChIKey of 6-[2-[(E,3Z)-3-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?

The InChIKey is PNUDNCMOAMXWBY-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H46N2O6S/c1-7-44-36-26-38-33(25-32(36)28(2)27-41(44,3)4)30(23-37(50-38)29-15-10-8-11-16-29)17-14-18-39-42(5,6)34-24-31(51(47,48)49)20-21-35(34)43(39)22-13-9-12-19-40(45)46/h8,10-11,14-18,20-21,23-27H,7,9,12-13,19,22H2,1-6H3,(H-,45,46,47,48,49)/p+1.

What are the key properties of 6-[2-[(E,3Z)-3-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?

6-[2-[(E,3Z)-3-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[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 707.91 g/mol, XLogP of 9.05, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(E,3Z)-3-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[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 177495766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).