2-[3-[3-benzyl-3-[[4-[[3-benzyl-1-methyl-2-[3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1,3,3-trimethylbenzo[g]indol-1-ium;naphthalene-1,8-disulfonate

C86H78N4O6S2 — CID 159819802

About 2-[3-[3-benzyl-3-[[4-[[3-benzyl-1-methyl-2-[3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1,3,3-trimethylbenzo[g]indol-1-ium;naphthalene-1,8-disulfonate

2-[3-[3-benzyl-3-[[4-[[3-benzyl-1-methyl-2-[3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1,3,3-trimethylbenzo[g]indol-1-ium;naphthalene-1,8-disulfonate (PubChem CID 159819802) has the molecular formula C86H78N4O6S2 and a molecular weight of 1327.73 g/mol. Its IUPAC name is 2-[3-[3-benzyl-3-[[4-[[3-benzyl-1-methyl-2-[3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1,3,3-trimethylbenzo[g]indol-1-ium;naphthalene-1,8-disulfonate.

Molecular Properties

• Compound Name: 2-[3-[3-benzyl-3-[[4-[[3-benzyl-1-methyl-2-[3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1,3,3-trimethylbenzo[g]indol-1-ium;naphthalene-1,8-disulfonate
• PubChem CID: 159819802
• Molecular Formula: C86H78N4O6S2
• Molecular Weight: 1327.73 g/mol
• Exact Mass: 1326.54
• IUPAC Name: 2-[3-[3-benzyl-3-[[4-[[3-benzyl-1-methyl-2-[3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1,3,3-trimethylbenzo[g]indol-1-ium;naphthalene-1,8-disulfonate
• SMILES: CN1C(=CC=CC2=[N+](C)c3c(ccc4ccccc34)C2(C)C)C(Cc2ccccc2)(Cc2ccc(CC3(Cc4ccccc4)C(=CC=CC4=[N+](C)c5c(ccc6ccccc56)C4(C)C)N(C)c4ccccc43)cc2)c2ccccc21.O=S(=O)([O-])c1cccc2cccc(S(=O)(=O)[O-])c12
• InChI: InChI=1S/C76H72N4.C10H8O6S2/c1-73(2)63-47-45-57-29-15-17-31-59(57)71(63)79(7)67(73)37-23-39-69-75(49-53-25-11-9-12-26-53,61-33-19-21-35-65(61)77(69)5)51-55-41-43-56(44-42-55)52-76(50-54-27-13-10-14-28-54)62-34-20-22-36-66(62)78(6)70(76)40-24-38-68-74(3,4)64-48-46-58-30-16-18-32-60(58)72(64)80(68)8;11-17(12,13)8-5-1-3-7-4-2-6-9(10(7)8)18(14,15)16/h9-48H,49-52H2,1-8H3;1-6H,(H,11,12,13)(H,14,15,16)/q+2;/p-2
• InChIKey: NMBXPHNTAHITBE-UHFFFAOYSA-L
• XLogP: 17.28
• TPSA: 126.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1327.73
LogP ≤ 5	17.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-benzyl-3-[[4-[[3-benzyl-1-methyl-2-[3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1,3,3-trimethylbenzo[g]indol-1-ium;naphthalene-1,8-disulfonate?

The IUPAC name of 2-[3-[3-benzyl-3-[[4-[[3-benzyl-1-methyl-2-[3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1,3,3-trimethylbenzo[g]indol-1-ium;naphthalene-1,8-disulfonate (CID 159819802) is 2-[3-[3-benzyl-3-[[4-[[3-benzyl-1-methyl-2-[3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1,3,3-trimethylbenzo[g]indol-1-ium;naphthalene-1,8-disulfonate.

What is the SMILES notation for 2-[3-[3-benzyl-3-[[4-[[3-benzyl-1-methyl-2-[3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1,3,3-trimethylbenzo[g]indol-1-ium;naphthalene-1,8-disulfonate?

The canonical SMILES for 2-[3-[3-benzyl-3-[[4-[[3-benzyl-1-methyl-2-[3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1,3,3-trimethylbenzo[g]indol-1-ium;naphthalene-1,8-disulfonate is CN1C(=CC=CC2=[N+](C)c3c(ccc4ccccc34)C2(C)C)C(Cc2ccccc2)(Cc2ccc(CC3(Cc4ccccc4)C(=CC=CC4=[N+](C)c5c(ccc6ccccc56)C4(C)C)N(C)c4ccccc43)cc2)c2ccccc21.O=S(=O)([O-])c1cccc2cccc(S(=O)(=O)[O-])c12.

What is the InChIKey of 2-[3-[3-benzyl-3-[[4-[[3-benzyl-1-methyl-2-[3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1,3,3-trimethylbenzo[g]indol-1-ium;naphthalene-1,8-disulfonate?

The InChIKey is NMBXPHNTAHITBE-UHFFFAOYSA-L. The full InChI is InChI=1S/C76H72N4.C10H8O6S2/c1-73(2)63-47-45-57-29-15-17-31-59(57)71(63)79(7)67(73)37-23-39-69-75(49-53-25-11-9-12-26-53,61-33-19-21-35-65(61)77(69)5)51-55-41-43-56(44-42-55)52-76(50-54-27-13-10-14-28-54)62-34-20-22-36-66(62)78(6)70(76)40-24-38-68-74(3,4)64-48-46-58-30-16-18-32-60(58)72(64)80(68)8;11-17(12,13)8-5-1-3-7-4-2-6-9(10(7)8)18(14,15)16/h9-48H,49-52H2,1-8H3;1-6H,(H,11,12,13)(H,14,15,16)/q+2;/p-2.

What are the key properties of 2-[3-[3-benzyl-3-[[4-[[3-benzyl-1-methyl-2-[3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1,3,3-trimethylbenzo[g]indol-1-ium;naphthalene-1,8-disulfonate?

2-[3-[3-benzyl-3-[[4-[[3-benzyl-1-methyl-2-[3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1,3,3-trimethylbenzo[g]indol-1-ium;naphthalene-1,8-disulfonate has a molecular weight of 1327.73 g/mol, XLogP of 17.28, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-benzyl-3-[[4-[[3-benzyl-1-methyl-2-[3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1,3,3-trimethylbenzo[g]indol-1-ium;naphthalene-1,8-disulfonate is sourced from PubChem (CID 159819802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).