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

C68H78N8+4 — CID 91105500

IUPAC(E)-1-[[4-[[2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N-[(E)-[1-[[4-[[2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-3H-indol-2-ylidene]amino]-3H-indol-2-imine
SMILESCc1c(Cc2cc(C)[n+](Cc3ccc(CN4/C(=N/N=C5\Cc6ccccc6N5Cc5ccc(C[n+]6c(C)cc(Cc7cc(C)[n+](C)c(C)c7C)c(C)c6C)cc5)Cc5ccccc54)cc3)c(C)c2C)cc(C)[n+](C)c1C
InChIInChI=1S/C68H78N8/c1-43-31-61(47(5)51(9)71(43)13)35-63-33-45(3)73(53(11)49(63)7)39-55-23-27-57(28-24-55)41-75-65-21-17-15-19-59(65)37-67(75)69-70-68-38-60-20-16-18-22-66(60)76(68)42-58-29-25-56(26-30-58)40-74-46(4)34-64(50(8)54(74)12)36-62-32-44(2)72(14)52(10)48(62)6/h15-34H,35-42H2,1-14H3/q+4/b69-67+,70-68+
InChIKeyPSYBDXFFKBVZLJ-CFNSWOJGSA-N
MW1007.43 g/mol
LogP11.43
Rot. Bonds13

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

(E)-1-[[4-[[2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N-[(E)-[1-[[4-[[2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-3H-indol-2-ylidene]amino]-3H-indol-2-imine (PubChem CID 91105500) has the molecular formula C68H78N8+4 and a molecular weight of 1007.43 g/mol. Its IUPAC name is (E)-1-[[4-[[2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N-[(E)-[1-[[4-[[2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-3H-indol-2-ylidene]amino]-3H-indol-2-imine.

Molecular Properties

Compound Name(E)-1-[[4-[[2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N-[(E)-[1-[[4-[[2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-3H-indol-2-ylidene]amino]-3H-indol-2-imine
PubChem CID91105500
Molecular FormulaC68H78N8+4
Molecular Weight1007.43 g/mol
Exact Mass1006.63
IUPAC Name(E)-1-[[4-[[2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N-[(E)-[1-[[4-[[2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-3H-indol-2-ylidene]amino]-3H-indol-2-imine
SMILESCc1c(Cc2cc(C)[n+](Cc3ccc(CN4/C(=N/N=C5\Cc6ccccc6N5Cc5ccc(C[n+]6c(C)cc(Cc7cc(C)[n+](C)c(C)c7C)c(C)c6C)cc5)Cc5ccccc54)cc3)c(C)c2C)cc(C)[n+](C)c1C
InChIInChI=1S/C68H78N8/c1-43-31-61(47(5)51(9)71(43)13)35-63-33-45(3)73(53(11)49(63)7)39-55-23-27-57(28-24-55)41-75-65-21-17-15-19-59(65)37-67(75)69-70-68-38-60-20-16-18-22-66(60)76(68)42-58-29-25-56(26-30-58)40-74-46(4)34-64(50(8)54(74)12)36-62-32-44(2)72(14)52(10)48(62)6/h15-34H,35-42H2,1-14H3/q+4/b69-67+,70-68+
InChIKeyPSYBDXFFKBVZLJ-CFNSWOJGSA-N
XLogP11.43
TPSA46.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.43
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze (E)-1-[[4-[[2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N-[(E)-[1-[[4-[[2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-3H-indol-2-ylidene]amino]-3H-indol-2-imine with MolForge

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Launch Full Analysis

Related Compounds

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
10-[[4-[[2-[[1-[[4-[(2,7-dimethyl-9H-acridin-10-yl)methyl]phenyl]methyl]-3H-indol-1-ium-2-yl]methyl]-3H-indol-1-ium-1-yl]methyl]phenyl]methyl]-2,7-dimethyl-9H-acridine;10-[[4-[[4-[[1-[[4-[(2,7-dimethyl-9H-acridin-10-yl)methyl]phenyl]methyl]-2,3,6-trimethylpyridin-1-ium-4-yl]methyl]-2,3,6-trimethylpyridin-1-ium-1-yl]methyl]phenyl]methyl]-2,7-dimethyl-9H-acridine;ethane;(Z)-1-methyl-N-[(E)-[1-[[4-[[2,3,6-trimethyl-4-[[2,3,6-trimethyl-1-[[4-[[(2Z)-2-[(Z)-(1-methyl-3H-indol-2-ylidene)hydrazinylidene]-3H-indol-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]methyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-3H-indol-2-ylidene]amino]-3H-indol-2-imine
CID 172962120
2-[(1-benzyl-2,3-dihydroindol-2-yl)methyl]-1-methyl-3H-indol-1-ium;1-benzyl-2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium;bis(1-benzyl-2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium);ethane;bis(10-ethyl-2,7-dimethyl-9H-acridine);bis((Z)-N-[(E)-(1-ethyl-3H-indol-2-ylidene)amino]-1-methyl-3H-indol-2-imine);methane
CID 172963858
ethane;(E)-1-methyl-N-[(Z)-[1-[[4-[[2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium-1-yl]methyl]phenyl]methyl]-3H-indol-2-ylidene]amino]-3H-indol-2-imine
CID 90988025
(E)-N-[(Z)-(1-ethyl-3H-indol-2-ylidene)amino]-1-methyl-3H-indol-2-imine
CID 18721017
1-[(4-methylphenyl)methyl]-3H-indol-2-one
CID 82083873
2,7-dimethyl-10-[[4-[[2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium-1-yl]methyl]phenyl]methyl]-9H-acridine
CID 18721022
2,7-dimethyl-10-[[4-[[2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium-1-yl]methyl]phenyl]methyl]-9H-acridine;ethane
CID 90879693
1-[(4-propan-2-ylphenyl)methyl]-3H-indol-2-one
CID 82091764
1-[(4-iodophenyl)methyl]-3-methyl-4H-quinazolin-2-one
CID 82009512
4-(5,6-dihydrobenzo[b][1]benzazepin-11-ylmethyl)-N'-hydroxybenzohydrazide
CID 118650708
1-[(3-amino-4-chlorophenyl)methyl]-3H-indol-2-one
CID 43349881

Frequently Asked Questions

What is the IUPAC name of (E)-1-[[4-[[2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N-[(E)-[1-[[4-[[2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-3H-indol-2-ylidene]amino]-3H-indol-2-imine?
The IUPAC name of (E)-1-[[4-[[2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N-[(E)-[1-[[4-[[2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-3H-indol-2-ylidene]amino]-3H-indol-2-imine (CID 91105500) is (E)-1-[[4-[[2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N-[(E)-[1-[[4-[[2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-3H-indol-2-ylidene]amino]-3H-indol-2-imine.
What is the SMILES notation for (E)-1-[[4-[[2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N-[(E)-[1-[[4-[[2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-3H-indol-2-ylidene]amino]-3H-indol-2-imine?
The canonical SMILES for (E)-1-[[4-[[2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N-[(E)-[1-[[4-[[2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-3H-indol-2-ylidene]amino]-3H-indol-2-imine is Cc1c(Cc2cc(C)[n+](Cc3ccc(CN4/C(=N/N=C5\Cc6ccccc6N5Cc5ccc(C[n+]6c(C)cc(Cc7cc(C)[n+](C)c(C)c7C)c(C)c6C)cc5)Cc5ccccc54)cc3)c(C)c2C)cc(C)[n+](C)c1C.
What is the InChIKey of (E)-1-[[4-[[2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N-[(E)-[1-[[4-[[2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-3H-indol-2-ylidene]amino]-3H-indol-2-imine?
The InChIKey is PSYBDXFFKBVZLJ-CFNSWOJGSA-N. The full InChI is InChI=1S/C68H78N8/c1-43-31-61(47(5)51(9)71(43)13)35-63-33-45(3)73(53(11)49(63)7)39-55-23-27-57(28-24-55)41-75-65-21-17-15-19-59(65)37-67(75)69-70-68-38-60-20-16-18-22-66(60)76(68)42-58-29-25-56(26-30-58)40-74-46(4)34-64(50(8)54(74)12)36-62-32-44(2)72(14)52(10)48(62)6/h15-34H,35-42H2,1-14H3/q+4/b69-67+,70-68+.
What are the key properties of (E)-1-[[4-[[2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N-[(E)-[1-[[4-[[2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-3H-indol-2-ylidene]amino]-3H-indol-2-imine?
(E)-1-[[4-[[2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N-[(E)-[1-[[4-[[2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-3H-indol-2-ylidene]amino]-3H-indol-2-imine has a molecular weight of 1007.43 g/mol, XLogP of 11.43, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[[4-[[2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N-[(E)-[1-[[4-[[2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-3H-indol-2-ylidene]amino]-3H-indol-2-imine is sourced from PubChem (CID 91105500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).