2-[3-[1-butyl-3-[[4-[[1-butyl-3-methyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-3-methylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium diiodide

C70H76I2N4 — CID 161148865

About 2-[3-[1-butyl-3-[[4-[[1-butyl-3-methyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-3-methylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium diiodide

2-[3-[1-butyl-3-[[4-[[1-butyl-3-methyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-3-methylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium diiodide (PubChem CID 161148865) has the molecular formula C70H76I2N4 and a molecular weight of 1227.21 g/mol. Its IUPAC name is 2-[3-[1-butyl-3-[[4-[[1-butyl-3-methyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-3-methylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium diiodide.

Molecular Properties

• Compound Name: 2-[3-[1-butyl-3-[[4-[[1-butyl-3-methyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-3-methylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium diiodide
• PubChem CID: 161148865
• Molecular Formula: C70H76I2N4
• Molecular Weight: 1227.21 g/mol
• Exact Mass: 1226.42
• IUPAC Name: 2-[3-[1-butyl-3-[[4-[[1-butyl-3-methyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-3-methylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium diiodide
• SMILES: CCCCN1C(=CC=CC2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(Cc2ccc(CC3(C)C(=CC=CC4=[N+](C)c5ccc6ccccc6c5C4(C)C)N(CCCC)c4ccccc43)cc2)c2ccccc21.[I-].[I-]
• InChI: InChI=1S/C70H76N4.2HI/c1-11-13-45-73-57-31-21-19-29-55(57)69(7,63(73)35-23-33-61-67(3,4)65-53-27-17-15-25-51(53)41-43-59(65)71(61)9)47-49-37-39-50(40-38-49)48-70(8)56-30-20-22-32-58(56)74(46-14-12-2)64(70)36-24-34-62-68(5,6)66-54-28-18-16-26-52(54)42-44-60(66)72(62)10;;/h15-44H,11-14,45-48H2,1-10H3;2*1H/q+2;;/p-2
• InChIKey: GPLXTJGMNRFYIZ-UHFFFAOYSA-L
• XLogP: 10.53
• TPSA: 12.50 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1227.21
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-butyl-3-[[4-[[1-butyl-3-methyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-3-methylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium diiodide?

The IUPAC name of 2-[3-[1-butyl-3-[[4-[[1-butyl-3-methyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-3-methylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium diiodide (CID 161148865) is 2-[3-[1-butyl-3-[[4-[[1-butyl-3-methyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-3-methylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium diiodide.

What is the SMILES notation for 2-[3-[1-butyl-3-[[4-[[1-butyl-3-methyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-3-methylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium diiodide?

The canonical SMILES for 2-[3-[1-butyl-3-[[4-[[1-butyl-3-methyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-3-methylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium diiodide is CCCCN1C(=CC=CC2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(Cc2ccc(CC3(C)C(=CC=CC4=[N+](C)c5ccc6ccccc6c5C4(C)C)N(CCCC)c4ccccc43)cc2)c2ccccc21.[I-].[I-].

What is the InChIKey of 2-[3-[1-butyl-3-[[4-[[1-butyl-3-methyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-3-methylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium diiodide?

The InChIKey is GPLXTJGMNRFYIZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C70H76N4.2HI/c1-11-13-45-73-57-31-21-19-29-55(57)69(7,63(73)35-23-33-61-67(3,4)65-53-27-17-15-25-51(53)41-43-59(65)71(61)9)47-49-37-39-50(40-38-49)48-70(8)56-30-20-22-32-58(56)74(46-14-12-2)64(70)36-24-34-62-68(5,6)66-54-28-18-16-26-52(54)42-44-60(66)72(62)10;;/h15-44H,11-14,45-48H2,1-10H3;2*1H/q+2;;/p-2.

What are the key properties of 2-[3-[1-butyl-3-[[4-[[1-butyl-3-methyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-3-methylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium diiodide?

2-[3-[1-butyl-3-[[4-[[1-butyl-3-methyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-3-methylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium diiodide has a molecular weight of 1227.21 g/mol, XLogP of 10.53, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-butyl-3-[[4-[[1-butyl-3-methyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-3-methylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium diiodide is sourced from PubChem (CID 161148865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).