1'-butyl-2'-[3-[3-[[4-[[2-[3-(1'-butylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]-1-ethyl-1-methylbenzo[e]indol-3-yl]methyl]phenyl]methyl]-1-ethyl-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium] diperchlorate

C78H88Cl2N4O8 — CID 161470788

About 1'-butyl-2'-[3-[3-[[4-[[2-[3-(1'-butylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]-1-ethyl-1-methylbenzo[e]indol-3-yl]methyl]phenyl]methyl]-1-ethyl-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium] diperchlorate

1'-butyl-2'-[3-[3-[[4-[[2-[3-(1'-butylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]-1-ethyl-1-methylbenzo[e]indol-3-yl]methyl]phenyl]methyl]-1-ethyl-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium] diperchlorate (PubChem CID 161470788) has the molecular formula C78H88Cl2N4O8 and a molecular weight of 1280.49 g/mol. Its IUPAC name is 1'-butyl-2'-[3-[3-[[4-[[2-[3-(1'-butylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]-1-ethyl-1-methylbenzo[e]indol-3-yl]methyl]phenyl]methyl]-1-ethyl-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium] diperchlorate.

Molecular Properties

• Compound Name: 1'-butyl-2'-[3-[3-[[4-[[2-[3-(1'-butylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]-1-ethyl-1-methylbenzo[e]indol-3-yl]methyl]phenyl]methyl]-1-ethyl-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium] diperchlorate
• PubChem CID: 161470788
• Molecular Formula: C78H88Cl2N4O8
• Molecular Weight: 1280.49 g/mol
• Exact Mass: 1278.60
• IUPAC Name: 1'-butyl-2'-[3-[3-[[4-[[2-[3-(1'-butylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]-1-ethyl-1-methylbenzo[e]indol-3-yl]methyl]phenyl]methyl]-1-ethyl-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium] diperchlorate
• SMILES: CCCC[N+]1=C(C=CC=C2N(Cc3ccc(CN4C(=CC=CC5=[N+](CCCC)c6ccccc6C56CCCCC6)C(C)(CC)c5c4ccc4ccccc54)cc3)c3ccc4ccccc4c3C2(C)CC)C2(CCCCC2)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C78H88N4.2ClHO4/c1-7-11-53-79-65-35-21-19-33-63(65)77(49-23-13-24-50-77)71(79)39-27-37-69-75(5,9-3)73-61-31-17-15-29-59(61)45-47-67(73)81(69)55-57-41-43-58(44-42-57)56-82-68-48-46-60-30-16-18-32-62(60)74(68)76(6,10-4)70(82)38-28-40-72-78(51-25-14-26-52-78)64-34-20-22-36-66(64)80(72)54-12-8-2;2*2-1(3,4)5/h15-22,27-48H,7-14,23-26,49-56H2,1-6H3;2*(H,2,3,4,5)/q+2;;/p-2
• InChIKey: WDAXRDUOYGABTP-UHFFFAOYSA-L
• XLogP: 10.34
• TPSA: 196.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1280.49
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1'-butyl-2'-[3-[3-[[4-[[2-[3-(1'-butylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]-1-ethyl-1-methylbenzo[e]indol-3-yl]methyl]phenyl]methyl]-1-ethyl-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium] diperchlorate?

The IUPAC name of 1'-butyl-2'-[3-[3-[[4-[[2-[3-(1'-butylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]-1-ethyl-1-methylbenzo[e]indol-3-yl]methyl]phenyl]methyl]-1-ethyl-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium] diperchlorate (CID 161470788) is 1'-butyl-2'-[3-[3-[[4-[[2-[3-(1'-butylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]-1-ethyl-1-methylbenzo[e]indol-3-yl]methyl]phenyl]methyl]-1-ethyl-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium] diperchlorate.

What is the SMILES notation for 1'-butyl-2'-[3-[3-[[4-[[2-[3-(1'-butylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]-1-ethyl-1-methylbenzo[e]indol-3-yl]methyl]phenyl]methyl]-1-ethyl-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium] diperchlorate?

The canonical SMILES for 1'-butyl-2'-[3-[3-[[4-[[2-[3-(1'-butylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]-1-ethyl-1-methylbenzo[e]indol-3-yl]methyl]phenyl]methyl]-1-ethyl-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium] diperchlorate is CCCC[N+]1=C(C=CC=C2N(Cc3ccc(CN4C(=CC=CC5=[N+](CCCC)c6ccccc6C56CCCCC6)C(C)(CC)c5c4ccc4ccccc54)cc3)c3ccc4ccccc4c3C2(C)CC)C2(CCCCC2)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of 1'-butyl-2'-[3-[3-[[4-[[2-[3-(1'-butylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]-1-ethyl-1-methylbenzo[e]indol-3-yl]methyl]phenyl]methyl]-1-ethyl-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium] diperchlorate?

The InChIKey is WDAXRDUOYGABTP-UHFFFAOYSA-L. The full InChI is InChI=1S/C78H88N4.2ClHO4/c1-7-11-53-79-65-35-21-19-33-63(65)77(49-23-13-24-50-77)71(79)39-27-37-69-75(5,9-3)73-61-31-17-15-29-59(61)45-47-67(73)81(69)55-57-41-43-58(44-42-57)56-82-68-48-46-60-30-16-18-32-62(60)74(68)76(6,10-4)70(82)38-28-40-72-78(51-25-14-26-52-78)64-34-20-22-36-66(64)80(72)54-12-8-2;2*2-1(3,4)5/h15-22,27-48H,7-14,23-26,49-56H2,1-6H3;2*(H,2,3,4,5)/q+2;;/p-2.

What are the key properties of 1'-butyl-2'-[3-[3-[[4-[[2-[3-(1'-butylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]-1-ethyl-1-methylbenzo[e]indol-3-yl]methyl]phenyl]methyl]-1-ethyl-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium] diperchlorate?

1'-butyl-2'-[3-[3-[[4-[[2-[3-(1'-butylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]-1-ethyl-1-methylbenzo[e]indol-3-yl]methyl]phenyl]methyl]-1-ethyl-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium] diperchlorate has a molecular weight of 1280.49 g/mol, XLogP of 10.34, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-butyl-2'-[3-[3-[[4-[[2-[3-(1'-butylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]-1-ethyl-1-methylbenzo[e]indol-3-yl]methyl]phenyl]methyl]-1-ethyl-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium] diperchlorate is sourced from PubChem (CID 161470788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).