methanesulfonate;2-[3-[5-methoxy-3-[[4-[[5-methoxy-1,3,7-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3,7-trimethylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium

C70H78N4O8S2 — CID 162097550

About methanesulfonate;2-[3-[5-methoxy-3-[[4-[[5-methoxy-1,3,7-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3,7-trimethylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium

methanesulfonate;2-[3-[5-methoxy-3-[[4-[[5-methoxy-1,3,7-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3,7-trimethylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium (PubChem CID 162097550) has the molecular formula C70H78N4O8S2 and a molecular weight of 1167.55 g/mol. Its IUPAC name is methanesulfonate;2-[3-[5-methoxy-3-[[4-[[5-methoxy-1,3,7-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3,7-trimethylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium.

Molecular Properties

• Compound Name: methanesulfonate;2-[3-[5-methoxy-3-[[4-[[5-methoxy-1,3,7-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3,7-trimethylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium
• PubChem CID: 162097550
• Molecular Formula: C70H78N4O8S2
• Molecular Weight: 1167.55 g/mol
• Exact Mass: 1166.53
• IUPAC Name: methanesulfonate;2-[3-[5-methoxy-3-[[4-[[5-methoxy-1,3,7-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3,7-trimethylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium
• SMILES: COc1cc(C)c2c(c1)C(C)(Cc1ccc(CC3(C)C(=CC=CC4=[N+](C)c5ccc6ccccc6c5C4(C)C)N(C)c4c(C)cc(OC)cc43)cc1)C(=CC=CC1=[N+](C)c3ccc4ccccc4c3C1(C)C)N2C.CS(=O)(=O)[O-].CS(=O)(=O)[O-]
• InChI: InChI=1S/C68H72N4O2.2CH4O3S/c1-43-37-49(73-13)39-53-63(43)71(11)59(27-19-25-57-65(3,4)61-51-23-17-15-21-47(51)33-35-55(61)69(57)9)67(53,7)41-45-29-31-46(32-30-45)42-68(8)54-40-50(74-14)38-44(2)64(54)72(12)60(68)28-20-26-58-66(5,6)62-52-24-18-16-22-48(52)34-36-56(62)70(58)10;2*1-5(2,3)4/h15-40H,41-42H2,1-14H3;2*1H3,(H,2,3,4)/q+2;;/p-2
• InChIKey: NCBBCZMEENBCMX-UHFFFAOYSA-L
• XLogP: 13.14
• TPSA: 145.36 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1167.55
LogP ≤ 5	13.14
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methanesulfonate;2-[3-[5-methoxy-3-[[4-[[5-methoxy-1,3,7-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3,7-trimethylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium?

The IUPAC name of methanesulfonate;2-[3-[5-methoxy-3-[[4-[[5-methoxy-1,3,7-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3,7-trimethylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium (CID 162097550) is methanesulfonate;2-[3-[5-methoxy-3-[[4-[[5-methoxy-1,3,7-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3,7-trimethylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium.

What is the SMILES notation for methanesulfonate;2-[3-[5-methoxy-3-[[4-[[5-methoxy-1,3,7-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3,7-trimethylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium?

The canonical SMILES for methanesulfonate;2-[3-[5-methoxy-3-[[4-[[5-methoxy-1,3,7-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3,7-trimethylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium is COc1cc(C)c2c(c1)C(C)(Cc1ccc(CC3(C)C(=CC=CC4=[N+](C)c5ccc6ccccc6c5C4(C)C)N(C)c4c(C)cc(OC)cc43)cc1)C(=CC=CC1=[N+](C)c3ccc4ccccc4c3C1(C)C)N2C.CS(=O)(=O)[O-].CS(=O)(=O)[O-].

What is the InChIKey of methanesulfonate;2-[3-[5-methoxy-3-[[4-[[5-methoxy-1,3,7-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3,7-trimethylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium?

The InChIKey is NCBBCZMEENBCMX-UHFFFAOYSA-L. The full InChI is InChI=1S/C68H72N4O2.2CH4O3S/c1-43-37-49(73-13)39-53-63(43)71(11)59(27-19-25-57-65(3,4)61-51-23-17-15-21-47(51)33-35-55(61)69(57)9)67(53,7)41-45-29-31-46(32-30-45)42-68(8)54-40-50(74-14)38-44(2)64(54)72(12)60(68)28-20-26-58-66(5,6)62-52-24-18-16-22-48(52)34-36-56(62)70(58)10;2*1-5(2,3)4/h15-40H,41-42H2,1-14H3;2*1H3,(H,2,3,4)/q+2;;/p-2.

What are the key properties of methanesulfonate;2-[3-[5-methoxy-3-[[4-[[5-methoxy-1,3,7-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3,7-trimethylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium?

methanesulfonate;2-[3-[5-methoxy-3-[[4-[[5-methoxy-1,3,7-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3,7-trimethylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium has a molecular weight of 1167.55 g/mol, XLogP of 13.14, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methanesulfonate;2-[3-[5-methoxy-3-[[4-[[5-methoxy-1,3,7-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3,7-trimethylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium is sourced from PubChem (CID 162097550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).