4-[2-[3-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-yl]butane-1-sulfonate

C35H40N2O9S3-2 — CID 59086682

About 4-[2-[3-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-yl]butane-1-sulfonate

4-[2-[3-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-yl]butane-1-sulfonate (PubChem CID 59086682) has the molecular formula C35H40N2O9S3-2 and a molecular weight of 728.91 g/mol. Its IUPAC name is 4-[2-[3-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[2-[3-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-yl]butane-1-sulfonate
• PubChem CID: 59086682
• Molecular Formula: C35H40N2O9S3-2
• Molecular Weight: 728.91 g/mol
• Exact Mass: 728.19
• IUPAC Name: 4-[2-[3-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-yl]butane-1-sulfonate
• SMILES: CC1(C)C(=CC=CC2=[N+](CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)N(CCCCS(=O)(=O)[O-])c2ccc(SOO[O-])cc21
• InChI: InChI=1S/C35H42N2O9S3/c1-34(2)28-24-26(47-46-45-38)17-19-29(28)36(20-7-9-22-48(39,40)41)31(34)14-11-15-32-35(3,4)33-27-13-6-5-12-25(27)16-18-30(33)37(32)21-8-10-23-49(42,43)44/h5-6,11-19,24H,7-10,20-23H2,1-4H3,(H2-,38,39,40,41,42,43,44)/p-2
• InChIKey: BRZUMZUJHXOJOV-UHFFFAOYSA-L
• XLogP: 5.34
• TPSA: 162.17 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.91
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-yl]butane-1-sulfonate?

The IUPAC name of 4-[2-[3-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-yl]butane-1-sulfonate (CID 59086682) is 4-[2-[3-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[2-[3-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-yl]butane-1-sulfonate?

The canonical SMILES for 4-[2-[3-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-yl]butane-1-sulfonate is CC1(C)C(=CC=CC2=[N+](CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)N(CCCCS(=O)(=O)[O-])c2ccc(SOO[O-])cc21.

What is the InChIKey of 4-[2-[3-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-yl]butane-1-sulfonate?

The InChIKey is BRZUMZUJHXOJOV-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H42N2O9S3/c1-34(2)28-24-26(47-46-45-38)17-19-29(28)36(20-7-9-22-48(39,40)41)31(34)14-11-15-32-35(3,4)33-27-13-6-5-12-25(27)16-18-30(33)37(32)21-8-10-23-49(42,43)44/h5-6,11-19,24H,7-10,20-23H2,1-4H3,(H2-,38,39,40,41,42,43,44)/p-2.

What are the key properties of 4-[2-[3-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-yl]butane-1-sulfonate?

4-[2-[3-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-yl]butane-1-sulfonate has a molecular weight of 728.91 g/mol, XLogP of 5.34, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-yl]butane-1-sulfonate is sourced from PubChem (CID 59086682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).