methyl sulfate;(2Z)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole

C30H36N2O4S — CID 23633209

About methyl sulfate;(2Z)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole

methyl sulfate;(2Z)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole (PubChem CID 23633209) has the molecular formula C30H36N2O4S and a molecular weight of 520.70 g/mol. Its IUPAC name is methyl sulfate;(2Z)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole.

Molecular Properties

• Compound Name: methyl sulfate;(2Z)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole
• PubChem CID: 23633209
• Molecular Formula: C30H36N2O4S
• Molecular Weight: 520.70 g/mol
• Exact Mass: 520.24
• IUPAC Name: methyl sulfate;(2Z)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole
• SMILES: CN1/C(=C\C=C\C=C\C=C\C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.COS(=O)(=O)[O-]
• InChI: InChI=1S/C29H33N2.CH4O4S/c1-28(2)22-16-12-14-18-24(22)30(5)26(28)20-10-8-7-9-11-21-27-29(3,4)23-17-13-15-19-25(23)31(27)6;1-5-6(2,3)4/h7-21H,1-6H3;1H3,(H,2,3,4)/q+1;/p-1
• InChIKey: GVYRKLNNIUSGKF-UHFFFAOYSA-M
• XLogP: 5.77
• TPSA: 72.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.70
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl sulfate;(2Z)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole?

The IUPAC name of methyl sulfate;(2Z)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole (CID 23633209) is methyl sulfate;(2Z)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole.

What is the SMILES notation for methyl sulfate;(2Z)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole?

The canonical SMILES for methyl sulfate;(2Z)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole is CN1/C(=C\C=C\C=C\C=C\C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.COS(=O)(=O)[O-].

What is the InChIKey of methyl sulfate;(2Z)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole?

The InChIKey is GVYRKLNNIUSGKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H33N2.CH4O4S/c1-28(2)22-16-12-14-18-24(22)30(5)26(28)20-10-8-7-9-11-21-27-29(3,4)23-17-13-15-19-25(23)31(27)6;1-5-6(2,3)4/h7-21H,1-6H3;1H3,(H,2,3,4)/q+1;/p-1.

What are the key properties of methyl sulfate;(2Z)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole?

methyl sulfate;(2Z)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole has a molecular weight of 520.70 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl sulfate;(2Z)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole is sourced from PubChem (CID 23633209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).