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

C51H64N6+2 — CID 90988025

IUPACethane;(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
SMILESCC.CC.CC.CC.CN1/C(=N/N=C2/Cc3ccccc3N2Cc2ccc(C[N+]3=C(CC4=[N+](C)c5ccccc5C4)Cc4ccccc43)cc2)Cc2ccccc21
InChIInChI=1S/C43H40N6.4C2H6/c1-46-36(23-32-11-3-7-15-38(32)46)27-37-24-33-12-5-9-17-40(33)48(37)28-30-19-21-31(22-20-30)29-49-41-18-10-6-14-35(41)26-43(49)45-44-42-25-34-13-4-8-16-39(34)47(42)2;4*1-2/h3-22H,23-29H2,1-2H3;4*1-2H3/q+2;;;;/b44-42+,45-43-;;;;
InChIKeyMRIVTEQBKQIUNZ-JDYOVLHUSA-N
MW761.11 g/mol
LogP11.96
Rot. Bonds7

About 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

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 (PubChem CID 90988025) has the molecular formula C51H64N6+2 and a molecular weight of 761.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;(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
PubChem CID90988025
Molecular FormulaC51H64N6+2
Molecular Weight761.11 g/mol
Exact Mass760.52
IUPAC Nameethane;(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
SMILESCC.CC.CC.CC.CN1/C(=N/N=C2/Cc3ccccc3N2Cc2ccc(C[N+]3=C(CC4=[N+](C)c5ccccc5C4)Cc4ccccc43)cc2)Cc2ccccc21
InChIInChI=1S/C43H40N6.4C2H6/c1-46-36(23-32-11-3-7-15-38(32)46)27-37-24-33-12-5-9-17-40(33)48(37)28-30-19-21-31(22-20-30)29-49-41-18-10-6-14-35(41)26-43(49)45-44-42-25-34-13-4-8-16-39(34)47(42)2;4*1-2/h3-22H,23-29H2,1-2H3;4*1-2H3/q+2;;;;/b44-42+,45-43-;;;;
InChIKeyMRIVTEQBKQIUNZ-JDYOVLHUSA-N
XLogP11.96
TPSA37.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.11
LogP ≤ 511.96
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 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 with MolForge

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Related Compounds

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
2,7-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
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-[(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;1-methyl-2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium
CID 90903727
(E)-N-[(Z)-(1-ethyl-3H-indol-2-ylidene)amino]-1-methyl-3H-indol-2-imine
CID 18721017
(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
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
1-[(4-methylphenyl)methyl]-3H-indol-2-one
CID 82083873
10-propyl-9H-acridine
CID 71122947
1-[(4-propan-2-ylphenyl)methyl]-3H-indol-2-one
CID 82091764
1-benzyl-2-(4-methylpiperazin-1-yl)-4H-quinoline
CID 126691009

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC.CC.CC.CN1/C(=N/N=C2/Cc3ccccc3N2Cc2ccc(C[N+]3=C(CC4=[N+](C)c5ccccc5C4)Cc4ccccc43)cc2)Cc2ccccc21.
What is the InChIKey of 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?
The InChIKey is MRIVTEQBKQIUNZ-JDYOVLHUSA-N. The full InChI is InChI=1S/C43H40N6.4C2H6/c1-46-36(23-32-11-3-7-15-38(32)46)27-37-24-33-12-5-9-17-40(33)48(37)28-30-19-21-31(22-20-30)29-49-41-18-10-6-14-35(41)26-43(49)45-44-42-25-34-13-4-8-16-39(34)47(42)2;4*1-2/h3-22H,23-29H2,1-2H3;4*1-2H3/q+2;;;;/b44-42+,45-43-;;;;.
What are the key properties of 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?
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 has a molecular weight of 761.11 g/mol, XLogP of 11.96, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90988025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).