3-[3,3-dimethyl-2-[3-[5-[[6-[[2-[4-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]anilino]-2-oxoethyl]amino]-6-oxohexyl]carbamoyl]-2-pyridinyl]-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propane-1-sulfonate;methane

C59H78N8O6S+2 — CID 161197372

About 3-[3,3-dimethyl-2-[3-[5-[[6-[[2-[4-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]anilino]-2-oxoethyl]amino]-6-oxohexyl]carbamoyl]-2-pyridinyl]-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propane-1-sulfonate;methane

3-[3,3-dimethyl-2-[3-[5-[[6-[[2-[4-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]anilino]-2-oxoethyl]amino]-6-oxohexyl]carbamoyl]-2-pyridinyl]-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propane-1-sulfonate;methane (PubChem CID 161197372) has the molecular formula C59H78N8O6S+2 and a molecular weight of 1027.39 g/mol. Its IUPAC name is 3-[3,3-dimethyl-2-[3-[5-[[6-[[2-[4-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]anilino]-2-oxoethyl]amino]-6-oxohexyl]carbamoyl]-2-pyridinyl]-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propane-1-sulfonate;methane.

Molecular Properties

• Compound Name: 3-[3,3-dimethyl-2-[3-[5-[[6-[[2-[4-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]anilino]-2-oxoethyl]amino]-6-oxohexyl]carbamoyl]-2-pyridinyl]-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propane-1-sulfonate;methane
• PubChem CID: 161197372
• Molecular Formula: C59H78N8O6S+2
• Molecular Weight: 1027.39 g/mol
• Exact Mass: 1026.58
• IUPAC Name: 3-[3,3-dimethyl-2-[3-[5-[[6-[[2-[4-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]anilino]-2-oxoethyl]amino]-6-oxohexyl]carbamoyl]-2-pyridinyl]-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propane-1-sulfonate;methane
• SMILES: C.C[N+]1=C(C=CC(=CC=C2N(CCCS(=O)(=O)[O-])c3ccccc3C2(C)C)c2ccc(C(=O)NCCCCCC(=O)NCC(=O)Nc3ccc(CC[N+]45CC[N+](C)(CC4)CC5)cc3)cn2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C58H72N8O6S.CH4/c1-57(2)47-15-9-11-17-50(47)63(5)52(57)28-23-44(24-29-53-58(3,4)48-16-10-12-18-51(48)64(53)32-14-40-73(70,71)72)49-27-22-45(41-60-49)56(69)59-31-13-7-8-19-54(67)61-42-55(68)62-46-25-20-43(21-26-46)30-33-66-37-34-65(6,35-38-66)36-39-66;/h9-12,15-18,20-29,41H,7-8,13-14,19,30-40,42H2,1-6H3,(H-3,59,61,62,67,68,69,70,71,72);1H4/p+2
• InChIKey: UUNICOZOFBEKKB-UHFFFAOYSA-P
• XLogP: 7.86
• TPSA: 163.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.39
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3,3-dimethyl-2-[3-[5-[[6-[[2-[4-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]anilino]-2-oxoethyl]amino]-6-oxohexyl]carbamoyl]-2-pyridinyl]-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propane-1-sulfonate;methane?

The IUPAC name of 3-[3,3-dimethyl-2-[3-[5-[[6-[[2-[4-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]anilino]-2-oxoethyl]amino]-6-oxohexyl]carbamoyl]-2-pyridinyl]-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propane-1-sulfonate;methane (CID 161197372) is 3-[3,3-dimethyl-2-[3-[5-[[6-[[2-[4-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]anilino]-2-oxoethyl]amino]-6-oxohexyl]carbamoyl]-2-pyridinyl]-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propane-1-sulfonate;methane.

What is the SMILES notation for 3-[3,3-dimethyl-2-[3-[5-[[6-[[2-[4-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]anilino]-2-oxoethyl]amino]-6-oxohexyl]carbamoyl]-2-pyridinyl]-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propane-1-sulfonate;methane?

The canonical SMILES for 3-[3,3-dimethyl-2-[3-[5-[[6-[[2-[4-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]anilino]-2-oxoethyl]amino]-6-oxohexyl]carbamoyl]-2-pyridinyl]-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propane-1-sulfonate;methane is C.C[N+]1=C(C=CC(=CC=C2N(CCCS(=O)(=O)[O-])c3ccccc3C2(C)C)c2ccc(C(=O)NCCCCCC(=O)NCC(=O)Nc3ccc(CC[N+]45CC[N+](C)(CC4)CC5)cc3)cn2)C(C)(C)c2ccccc21.

What is the InChIKey of 3-[3,3-dimethyl-2-[3-[5-[[6-[[2-[4-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]anilino]-2-oxoethyl]amino]-6-oxohexyl]carbamoyl]-2-pyridinyl]-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propane-1-sulfonate;methane?

The InChIKey is UUNICOZOFBEKKB-UHFFFAOYSA-P. The full InChI is InChI=1S/C58H72N8O6S.CH4/c1-57(2)47-15-9-11-17-50(47)63(5)52(57)28-23-44(24-29-53-58(3,4)48-16-10-12-18-51(48)64(53)32-14-40-73(70,71)72)49-27-22-45(41-60-49)56(69)59-31-13-7-8-19-54(67)61-42-55(68)62-46-25-20-43(21-26-46)30-33-66-37-34-65(6,35-38-66)36-39-66;/h9-12,15-18,20-29,41H,7-8,13-14,19,30-40,42H2,1-6H3,(H-3,59,61,62,67,68,69,70,71,72);1H4/p+2.

What are the key properties of 3-[3,3-dimethyl-2-[3-[5-[[6-[[2-[4-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]anilino]-2-oxoethyl]amino]-6-oxohexyl]carbamoyl]-2-pyridinyl]-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propane-1-sulfonate;methane?

3-[3,3-dimethyl-2-[3-[5-[[6-[[2-[4-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]anilino]-2-oxoethyl]amino]-6-oxohexyl]carbamoyl]-2-pyridinyl]-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propane-1-sulfonate;methane has a molecular weight of 1027.39 g/mol, XLogP of 7.86, 21 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,3-dimethyl-2-[3-[5-[[6-[[2-[4-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]anilino]-2-oxoethyl]amino]-6-oxohexyl]carbamoyl]-2-pyridinyl]-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propane-1-sulfonate;methane is sourced from PubChem (CID 161197372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).