1-benzyl-2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium;ethane;(E)-N-[(Z)-(1-ethyl-3H-indol-2-ylidene)amino]-1-methyl-3H-indol-2-imine

C48H64N6+2 — CID 91422154

About 1-benzyl-2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium;ethane;(E)-N-[(Z)-(1-ethyl-3H-indol-2-ylidene)amino]-1-methyl-3H-indol-2-imine

1-benzyl-2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium;ethane;(E)-N-[(Z)-(1-ethyl-3H-indol-2-ylidene)amino]-1-methyl-3H-indol-2-imine (PubChem CID 91422154) has the molecular formula C48H64N6+2 and a molecular weight of 725.08 g/mol. Its IUPAC name is 1-benzyl-2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium;ethane;(E)-N-[(Z)-(1-ethyl-3H-indol-2-ylidene)amino]-1-methyl-3H-indol-2-imine.

Molecular Properties

• Compound Name: 1-benzyl-2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium;ethane;(E)-N-[(Z)-(1-ethyl-3H-indol-2-ylidene)amino]-1-methyl-3H-indol-2-imine
• PubChem CID: 91422154
• Molecular Formula: C48H64N6+2
• Molecular Weight: 725.08 g/mol
• Exact Mass: 724.52
• IUPAC Name: 1-benzyl-2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium;ethane;(E)-N-[(Z)-(1-ethyl-3H-indol-2-ylidene)amino]-1-methyl-3H-indol-2-imine
• SMILES: CC.CC.CCN1/C(=N\N=C2/Cc3ccccc3N2C)Cc2ccccc21.Cc1c(Cc2cc(C)[n+](Cc3ccccc3)c(C)c2C)cc(C)[n+](C)c1C
• InChI: InChI=1S/C25H32N2.C19H20N4.2C2H6/c1-17-13-24(19(3)21(5)26(17)7)15-25-14-18(2)27(22(6)20(25)4)16-23-11-9-8-10-12-23;1-3-23-17-11-7-5-9-15(17)13-19(23)21-20-18-12-14-8-4-6-10-16(14)22(18)2;2*1-2/h8-14H,15-16H2,1-7H3;4-11H,3,12-13H2,1-2H3;2*1-2H3/q+2;;;/b;20-18+,21-19-
• InChIKey: LTUOALKQANKLSE-DLJAFUIGSA-N
• XLogP: 9.81
• TPSA: 38.96 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.08
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium;ethane;(E)-N-[(Z)-(1-ethyl-3H-indol-2-ylidene)amino]-1-methyl-3H-indol-2-imine?

The IUPAC name of 1-benzyl-2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium;ethane;(E)-N-[(Z)-(1-ethyl-3H-indol-2-ylidene)amino]-1-methyl-3H-indol-2-imine (CID 91422154) is 1-benzyl-2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium;ethane;(E)-N-[(Z)-(1-ethyl-3H-indol-2-ylidene)amino]-1-methyl-3H-indol-2-imine.

What is the SMILES notation for 1-benzyl-2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium;ethane;(E)-N-[(Z)-(1-ethyl-3H-indol-2-ylidene)amino]-1-methyl-3H-indol-2-imine?

The canonical SMILES for 1-benzyl-2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium;ethane;(E)-N-[(Z)-(1-ethyl-3H-indol-2-ylidene)amino]-1-methyl-3H-indol-2-imine is CC.CC.CCN1/C(=N\N=C2/Cc3ccccc3N2C)Cc2ccccc21.Cc1c(Cc2cc(C)[n+](Cc3ccccc3)c(C)c2C)cc(C)[n+](C)c1C.

What is the InChIKey of 1-benzyl-2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium;ethane;(E)-N-[(Z)-(1-ethyl-3H-indol-2-ylidene)amino]-1-methyl-3H-indol-2-imine?

The InChIKey is LTUOALKQANKLSE-DLJAFUIGSA-N. The full InChI is InChI=1S/C25H32N2.C19H20N4.2C2H6/c1-17-13-24(19(3)21(5)26(17)7)15-25-14-18(2)27(22(6)20(25)4)16-23-11-9-8-10-12-23;1-3-23-17-11-7-5-9-15(17)13-19(23)21-20-18-12-14-8-4-6-10-16(14)22(18)2;2*1-2/h8-14H,15-16H2,1-7H3;4-11H,3,12-13H2,1-2H3;2*1-2H3/q+2;;;/b;20-18+,21-19-;;.

What are the key properties of 1-benzyl-2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium;ethane;(E)-N-[(Z)-(1-ethyl-3H-indol-2-ylidene)amino]-1-methyl-3H-indol-2-imine?

1-benzyl-2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium;ethane;(E)-N-[(Z)-(1-ethyl-3H-indol-2-ylidene)amino]-1-methyl-3H-indol-2-imine has a molecular weight of 725.08 g/mol, XLogP of 9.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium;ethane;(E)-N-[(Z)-(1-ethyl-3H-indol-2-ylidene)amino]-1-methyl-3H-indol-2-imine is sourced from PubChem (CID 91422154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).