2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]indole-5-sulfonate;2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1-(6-hydrazinyl-6-oxohexyl)-3,3-dimethylindole-5-sulfonate

C69H92N8O10S2 — CID 158277413

About 2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]indole-5-sulfonate;2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1-(6-hydrazinyl-6-oxohexyl)-3,3-dimethylindole-5-sulfonate

2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]indole-5-sulfonate;2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1-(6-hydrazinyl-6-oxohexyl)-3,3-dimethylindole-5-sulfonate (PubChem CID 158277413) has the molecular formula C69H92N8O10S2 and a molecular weight of 1257.67 g/mol. Its IUPAC name is 2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]indole-5-sulfonate;2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1-(6-hydrazinyl-6-oxohexyl)-3,3-dimethylindole-5-sulfonate.

Molecular Properties

• Compound Name: 2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]indole-5-sulfonate;2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1-(6-hydrazinyl-6-oxohexyl)-3,3-dimethylindole-5-sulfonate
• PubChem CID: 158277413
• Molecular Formula: C69H92N8O10S2
• Molecular Weight: 1257.67 g/mol
• Exact Mass: 1256.64
• IUPAC Name: 2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]indole-5-sulfonate;2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1-(6-hydrazinyl-6-oxohexyl)-3,3-dimethylindole-5-sulfonate
• SMILES: CCC[N+]1=C(C=CC=C2N(CCCCCC(=O)NN)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2ccccc21.CCC[N+]1=C(C=CC=C2N(CCCCCC(=O)NNC(=O)OC(C)(C)C)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C37H50N4O6S.C32H42N4O4S/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;1-6-20-35-26-14-10-9-13-24(26)31(2,3)28(35)15-12-16-29-32(4,5)25-22-23(41(38,39)40)18-19-27(25)36(29)21-11-7-8-17-30(37)34-33/h12-13,15-19,21-22,25H,9-11,14,20,23-24H2,1-8H3,(H2-,38,39,42,43,44,45,46);9-10,12-16,18-19,22H,6-8,11,17,20-21,33H2,1-5H3,(H-,34,37,38,39,40)
• InChIKey: GJTXQEYHNQMYJU-UHFFFAOYSA-N
• XLogP: 11.90
• TPSA: 249.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1257.67
LogP ≤ 5	11.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]indole-5-sulfonate;2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1-(6-hydrazinyl-6-oxohexyl)-3,3-dimethylindole-5-sulfonate?

The IUPAC name of 2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]indole-5-sulfonate;2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1-(6-hydrazinyl-6-oxohexyl)-3,3-dimethylindole-5-sulfonate (CID 158277413) is 2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]indole-5-sulfonate;2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1-(6-hydrazinyl-6-oxohexyl)-3,3-dimethylindole-5-sulfonate.

What is the SMILES notation for 2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]indole-5-sulfonate;2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1-(6-hydrazinyl-6-oxohexyl)-3,3-dimethylindole-5-sulfonate?

The canonical SMILES for 2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]indole-5-sulfonate;2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1-(6-hydrazinyl-6-oxohexyl)-3,3-dimethylindole-5-sulfonate is CCC[N+]1=C(C=CC=C2N(CCCCCC(=O)NN)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2ccccc21.CCC[N+]1=C(C=CC=C2N(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-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]indole-5-sulfonate;2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1-(6-hydrazinyl-6-oxohexyl)-3,3-dimethylindole-5-sulfonate?

The InChIKey is GJTXQEYHNQMYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N4O6S.C32H42N4O4S/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;1-6-20-35-26-14-10-9-13-24(26)31(2,3)28(35)15-12-16-29-32(4,5)25-22-23(41(38,39)40)18-19-27(25)36(29)21-11-7-8-17-30(37)34-33/h12-13,15-19,21-22,25H,9-11,14,20,23-24H2,1-8H3,(H2-,38,39,42,43,44,45,46);9-10,12-16,18-19,22H,6-8,11,17,20-21,33H2,1-5H3,(H-,34,37,38,39,40).

What are the key properties of 2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]indole-5-sulfonate;2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1-(6-hydrazinyl-6-oxohexyl)-3,3-dimethylindole-5-sulfonate?

2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]indole-5-sulfonate;2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1-(6-hydrazinyl-6-oxohexyl)-3,3-dimethylindole-5-sulfonate has a molecular weight of 1257.67 g/mol, XLogP of 11.90, 22 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]indole-5-sulfonate;2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1-(6-hydrazinyl-6-oxohexyl)-3,3-dimethylindole-5-sulfonate is sourced from PubChem (CID 158277413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).