6-[2-[(E,3E)-3-[1-(2-methoxyethyl)-5-methoxysulfonyl-3,3-dimethylindol-2-ylidene]prop-1-enyl]-5-methoxysulfonyl-3,3-dimethylindol-1-ium-1-yl]hexanoic acid

C34H45N2O9S2+ — CID 123149162

About 6-[2-[(E,3E)-3-[1-(2-methoxyethyl)-5-methoxysulfonyl-3,3-dimethylindol-2-ylidene]prop-1-enyl]-5-methoxysulfonyl-3,3-dimethylindol-1-ium-1-yl]hexanoic acid

6-[2-[(E,3E)-3-[1-(2-methoxyethyl)-5-methoxysulfonyl-3,3-dimethylindol-2-ylidene]prop-1-enyl]-5-methoxysulfonyl-3,3-dimethylindol-1-ium-1-yl]hexanoic acid (PubChem CID 123149162) has the molecular formula C34H45N2O9S2+ and a molecular weight of 689.87 g/mol. Its IUPAC name is 6-[2-[(E,3E)-3-[1-(2-methoxyethyl)-5-methoxysulfonyl-3,3-dimethylindol-2-ylidene]prop-1-enyl]-5-methoxysulfonyl-3,3-dimethylindol-1-ium-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[(E,3E)-3-[1-(2-methoxyethyl)-5-methoxysulfonyl-3,3-dimethylindol-2-ylidene]prop-1-enyl]-5-methoxysulfonyl-3,3-dimethylindol-1-ium-1-yl]hexanoic acid
• PubChem CID: 123149162
• Molecular Formula: C34H45N2O9S2+
• Molecular Weight: 689.87 g/mol
• Exact Mass: 689.26
• IUPAC Name: 6-[2-[(E,3E)-3-[1-(2-methoxyethyl)-5-methoxysulfonyl-3,3-dimethylindol-2-ylidene]prop-1-enyl]-5-methoxysulfonyl-3,3-dimethylindol-1-ium-1-yl]hexanoic acid
• SMILES: COCCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)OC)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)OC)ccc21
• InChI: InChI=1S/C34H44N2O9S2/c1-33(2)26-22-24(46(39,40)44-6)15-17-28(26)35(19-10-8-9-14-32(37)38)30(33)12-11-13-31-34(3,4)27-23-25(47(41,42)45-7)16-18-29(27)36(31)20-21-43-5/h11-13,15-18,22-23H,8-10,14,19-21H2,1-7H3/p+1
• InChIKey: ORXPFTWDYYVEAL-UHFFFAOYSA-O
• XLogP: 5.26
• TPSA: 139.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.87
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(E,3E)-3-[1-(2-methoxyethyl)-5-methoxysulfonyl-3,3-dimethylindol-2-ylidene]prop-1-enyl]-5-methoxysulfonyl-3,3-dimethylindol-1-ium-1-yl]hexanoic acid?

The IUPAC name of 6-[2-[(E,3E)-3-[1-(2-methoxyethyl)-5-methoxysulfonyl-3,3-dimethylindol-2-ylidene]prop-1-enyl]-5-methoxysulfonyl-3,3-dimethylindol-1-ium-1-yl]hexanoic acid (CID 123149162) is 6-[2-[(E,3E)-3-[1-(2-methoxyethyl)-5-methoxysulfonyl-3,3-dimethylindol-2-ylidene]prop-1-enyl]-5-methoxysulfonyl-3,3-dimethylindol-1-ium-1-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[(E,3E)-3-[1-(2-methoxyethyl)-5-methoxysulfonyl-3,3-dimethylindol-2-ylidene]prop-1-enyl]-5-methoxysulfonyl-3,3-dimethylindol-1-ium-1-yl]hexanoic acid?

The canonical SMILES for 6-[2-[(E,3E)-3-[1-(2-methoxyethyl)-5-methoxysulfonyl-3,3-dimethylindol-2-ylidene]prop-1-enyl]-5-methoxysulfonyl-3,3-dimethylindol-1-ium-1-yl]hexanoic acid is COCCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)OC)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)OC)ccc21.

What is the InChIKey of 6-[2-[(E,3E)-3-[1-(2-methoxyethyl)-5-methoxysulfonyl-3,3-dimethylindol-2-ylidene]prop-1-enyl]-5-methoxysulfonyl-3,3-dimethylindol-1-ium-1-yl]hexanoic acid?

The InChIKey is ORXPFTWDYYVEAL-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H44N2O9S2/c1-33(2)26-22-24(46(39,40)44-6)15-17-28(26)35(19-10-8-9-14-32(37)38)30(33)12-11-13-31-34(3,4)27-23-25(47(41,42)45-7)16-18-29(27)36(31)20-21-43-5/h11-13,15-18,22-23H,8-10,14,19-21H2,1-7H3/p+1.

What are the key properties of 6-[2-[(E,3E)-3-[1-(2-methoxyethyl)-5-methoxysulfonyl-3,3-dimethylindol-2-ylidene]prop-1-enyl]-5-methoxysulfonyl-3,3-dimethylindol-1-ium-1-yl]hexanoic acid?

6-[2-[(E,3E)-3-[1-(2-methoxyethyl)-5-methoxysulfonyl-3,3-dimethylindol-2-ylidene]prop-1-enyl]-5-methoxysulfonyl-3,3-dimethylindol-1-ium-1-yl]hexanoic acid has a molecular weight of 689.87 g/mol, XLogP of 5.26, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(E,3E)-3-[1-(2-methoxyethyl)-5-methoxysulfonyl-3,3-dimethylindol-2-ylidene]prop-1-enyl]-5-methoxysulfonyl-3,3-dimethylindol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 123149162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).