N-[2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3,3-trimethylindol-1-ium-5-yl]sulfanylperoxy-N-ethylethanamine

C36H46N3O2S+ — CID 72591187

About N-[2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3,3-trimethylindol-1-ium-5-yl]sulfanylperoxy-N-ethylethanamine

N-[2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3,3-trimethylindol-1-ium-5-yl]sulfanylperoxy-N-ethylethanamine (PubChem CID 72591187) has the molecular formula C36H46N3O2S+ and a molecular weight of 584.85 g/mol. Its IUPAC name is N-[2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3,3-trimethylindol-1-ium-5-yl]sulfanylperoxy-N-ethylethanamine.

Molecular Properties

• Compound Name: N-[2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3,3-trimethylindol-1-ium-5-yl]sulfanylperoxy-N-ethylethanamine
• PubChem CID: 72591187
• Molecular Formula: C36H46N3O2S+
• Molecular Weight: 584.85 g/mol
• Exact Mass: 584.33
• IUPAC Name: N-[2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3,3-trimethylindol-1-ium-5-yl]sulfanylperoxy-N-ethylethanamine
• SMILES: CCCCN1C(=CC=CC2=[N+](C)c3ccc(SOON(CC)CC)cc3C2(C)C)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C36H46N3O2S/c1-9-12-24-39-31-22-20-26-16-13-14-17-28(26)34(31)36(6,7)33(39)19-15-18-32-35(4,5)29-25-27(21-23-30(29)37(32)8)42-41-40-38(10-2)11-3/h13-23,25H,9-12,24H2,1-8H3/q+1
• InChIKey: IVRLPBXOSBWEQV-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 27.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.85
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3,3-trimethylindol-1-ium-5-yl]sulfanylperoxy-N-ethylethanamine?

The IUPAC name of N-[2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3,3-trimethylindol-1-ium-5-yl]sulfanylperoxy-N-ethylethanamine (CID 72591187) is N-[2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3,3-trimethylindol-1-ium-5-yl]sulfanylperoxy-N-ethylethanamine.

What is the SMILES notation for N-[2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3,3-trimethylindol-1-ium-5-yl]sulfanylperoxy-N-ethylethanamine?

The canonical SMILES for N-[2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3,3-trimethylindol-1-ium-5-yl]sulfanylperoxy-N-ethylethanamine is CCCCN1C(=CC=CC2=[N+](C)c3ccc(SOON(CC)CC)cc3C2(C)C)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of N-[2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3,3-trimethylindol-1-ium-5-yl]sulfanylperoxy-N-ethylethanamine?

The InChIKey is IVRLPBXOSBWEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N3O2S/c1-9-12-24-39-31-22-20-26-16-13-14-17-28(26)34(31)36(6,7)33(39)19-15-18-32-35(4,5)29-25-27(21-23-30(29)37(32)8)42-41-40-38(10-2)11-3/h13-23,25H,9-12,24H2,1-8H3/q+1.

What are the key properties of N-[2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3,3-trimethylindol-1-ium-5-yl]sulfanylperoxy-N-ethylethanamine?

N-[2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3,3-trimethylindol-1-ium-5-yl]sulfanylperoxy-N-ethylethanamine has a molecular weight of 584.85 g/mol, XLogP of 9.10, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3,3-trimethylindol-1-ium-5-yl]sulfanylperoxy-N-ethylethanamine is sourced from PubChem (CID 72591187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).