2-[(E,3E)-3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]-1,2-dihydroindol-1-ium-5-sulfonate

C37H52N4O6S — CID 59902795

About 2-[(E,3E)-3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]-1,2-dihydroindol-1-ium-5-sulfonate

2-[(E,3E)-3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]-1,2-dihydroindol-1-ium-5-sulfonate (PubChem CID 59902795) has the molecular formula C37H52N4O6S and a molecular weight of 680.91 g/mol. Its IUPAC name is 2-[(E,3E)-3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]-1,2-dihydroindol-1-ium-5-sulfonate.

Molecular Properties

• Compound Name: 2-[(E,3E)-3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]-1,2-dihydroindol-1-ium-5-sulfonate
• PubChem CID: 59902795
• Molecular Formula: C37H52N4O6S
• Molecular Weight: 680.91 g/mol
• Exact Mass: 680.36
• IUPAC Name: 2-[(E,3E)-3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]-1,2-dihydroindol-1-ium-5-sulfonate
• SMILES: CCCN1/C(=C/C=C/C2[NH+](CCCCCC(=O)NNC(=O)OC(C)(C)C)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C37H52N4O6S/c1-9-23-40-29-17-13-12-16-27(29)36(5,6)31(40)18-15-19-32-37(7,8)28-25-26(48(44,45)46)21-22-30(28)41(32)24-14-10-11-20-33(42)38-39-34(43)47-35(2,3)4/h12-13,15-19,21-22,25,32H,9-11,14,20,23-24H2,1-8H3,(H,38,42)(H,39,43)(H,44,45,46)/b19-15+,31-18+
• InChIKey: UQZYDCBVFMDBEG-KOGASMFWSA-N
• XLogP: 5.53
• TPSA: 132.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.91
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E,3E)-3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]-1,2-dihydroindol-1-ium-5-sulfonate?

The IUPAC name of 2-[(E,3E)-3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]-1,2-dihydroindol-1-ium-5-sulfonate (CID 59902795) is 2-[(E,3E)-3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]-1,2-dihydroindol-1-ium-5-sulfonate.

What is the SMILES notation for 2-[(E,3E)-3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]-1,2-dihydroindol-1-ium-5-sulfonate?

The canonical SMILES for 2-[(E,3E)-3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]-1,2-dihydroindol-1-ium-5-sulfonate is CCCN1/C(=C/C=C/C2[NH+](CCCCCC(=O)NNC(=O)OC(C)(C)C)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of 2-[(E,3E)-3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]-1,2-dihydroindol-1-ium-5-sulfonate?

The InChIKey is UQZYDCBVFMDBEG-KOGASMFWSA-N. The full InChI is InChI=1S/C37H52N4O6S/c1-9-23-40-29-17-13-12-16-27(29)36(5,6)31(40)18-15-19-32-37(7,8)28-25-26(48(44,45)46)21-22-30(28)41(32)24-14-10-11-20-33(42)38-39-34(43)47-35(2,3)4/h12-13,15-19,21-22,25,32H,9-11,14,20,23-24H2,1-8H3,(H,38,42)(H,39,43)(H,44,45,46)/b19-15+,31-18+.

What are the key properties of 2-[(E,3E)-3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]-1,2-dihydroindol-1-ium-5-sulfonate?

2-[(E,3E)-3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]-1,2-dihydroindol-1-ium-5-sulfonate has a molecular weight of 680.91 g/mol, XLogP of 5.53, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E,3E)-3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]-1,2-dihydroindol-1-ium-5-sulfonate is sourced from PubChem (CID 59902795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).