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

C196H271N18+7 — CID 172963858

IUPAC2-[(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
SMILESC.C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CCN1/C(=N/N=C2/Cc3ccccc3N2C)Cc2ccccc21.CCN1/C(=N/N=C2/Cc3ccccc3N2C)Cc2ccccc21.CCN1c2ccc(C)cc2Cc2cc(C)ccc21.CCN1c2ccc(C)cc2Cc2cc(C)ccc21.C[N+]1=C(CC2=[N+](Cc3ccccc3)c3ccccc3C2)Cc2ccccc21.C[N+]1=C(CC2Cc3ccccc3N2Cc2ccccc2)Cc2ccccc21.Cc1c(Cc2cc(C)[n+](Cc3ccccc3)c(C)c2C)cc(C)[n+](C)c1C.Cc1c(Cc2cc(C)[n+](Cc3ccccc3)c(C)c2C)cc(C)[n+](C)c1C
InChIInChI=1S/C25H25N2.C25H24N2.2C25H32N2.2C19H20N4.2C17H19N.8C2H6.8CH4/c2*1-26-22(15-20-11-5-7-13-24(20)26)17-23-16-21-12-6-8-14-25(21)27(23)18-19-9-3-2-4-10-19;2*1-17-13-24(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;2*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*1-4-18-16-7-5-12(2)9-14(16)11-15-10-13(3)6-8-17(15)18;8*1-2;;;;;;;;/h2-14,23H,15-18H2,1H3;2-14H,15-18H2,1H3;2*8-14H,15-16H2,1-7H3;2*4-11H,3,12-13H2,1-2H3;2*5-10H,4,11H2,1-3H3;8*1-2H3;8*1H4/q+1;3*+2;;;;;;;;;;;;;;;;;;;;/b;;;;2*20-18-,21-19+;;;;;;;;;;;;;;;;;;
InChIKeyVCWASAGWWCHUJS-IWWNOMKHSA-N
MW2879.45 g/mol
LogP47.42
Rot. Bonds22

About 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

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 (PubChem CID 172963858) has the molecular formula C196H271N18+7 and a molecular weight of 2879.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID172963858
Molecular FormulaC196H271N18+7
Molecular Weight2879.45 g/mol
Exact Mass2877.17
IUPAC Name2-[(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
SMILESC.C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CCN1/C(=N/N=C2/Cc3ccccc3N2C)Cc2ccccc21.CCN1/C(=N/N=C2/Cc3ccccc3N2C)Cc2ccccc21.CCN1c2ccc(C)cc2Cc2cc(C)ccc21.CCN1c2ccc(C)cc2Cc2cc(C)ccc21.C[N+]1=C(CC2=[N+](Cc3ccccc3)c3ccccc3C2)Cc2ccccc21.C[N+]1=C(CC2Cc3ccccc3N2Cc2ccccc2)Cc2ccccc21.Cc1c(Cc2cc(C)[n+](Cc3ccccc3)c(C)c2C)cc(C)[n+](C)c1C.Cc1c(Cc2cc(C)[n+](Cc3ccccc3)c(C)c2C)cc(C)[n+](C)c1C
InChIInChI=1S/C25H25N2.C25H24N2.2C25H32N2.2C19H20N4.2C17H19N.8C2H6.8CH4/c2*1-26-22(15-20-11-5-7-13-24(20)26)17-23-16-21-12-6-8-14-25(21)27(23)18-19-9-3-2-4-10-19;2*1-17-13-24(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;2*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*1-4-18-16-7-5-12(2)9-14(16)11-15-10-13(3)6-8-17(15)18;8*1-2;;;;;;;;/h2-14,23H,15-18H2,1H3;2-14H,15-18H2,1H3;2*8-14H,15-16H2,1-7H3;2*4-11H,3,12-13H2,1-2H3;2*5-10H,4,11H2,1-3H3;8*1-2H3;8*1H4/q+1;3*+2;;;;;;;;;;;;;;;;;;;;/b;;;;2*20-18-,21-19+;;;;;;;;;;;;;;;;;;
InChIKeyVCWASAGWWCHUJS-IWWNOMKHSA-N
XLogP47.42
TPSA96.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms214
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002879.45
LogP ≤ 547.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CCN1/C(=N/N=C2/Cc3ccccc3N2C)Cc2ccccc21.CCN1/C(=N/N=C2/Cc3ccccc3N2C)Cc2ccccc21.CCN1c2ccc(C)cc2Cc2cc(C)ccc21.CCN1c2ccc(C)cc2Cc2cc(C)ccc21.C[N+]1=C(CC2=[N+](Cc3ccccc3)c3ccccc3C2)Cc2ccccc21.C[N+]1=C(CC2Cc3ccccc3N2Cc2ccccc2)Cc2ccccc21.Cc1c(Cc2cc(C)[n+](Cc3ccccc3)c(C)c2C)cc(C)[n+](C)c1C.Cc1c(Cc2cc(C)[n+](Cc3ccccc3)c(C)c2C)cc(C)[n+](C)c1C.
What is the InChIKey of 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?
The InChIKey is VCWASAGWWCHUJS-IWWNOMKHSA-N. The full InChI is InChI=1S/C25H25N2.C25H24N2.2C25H32N2.2C19H20N4.2C17H19N.8C2H6.8CH4/c2*1-26-22(15-20-11-5-7-13-24(20)26)17-23-16-21-12-6-8-14-25(21)27(23)18-19-9-3-2-4-10-19;2*1-17-13-24(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;2*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*1-4-18-16-7-5-12(2)9-14(16)11-15-10-13(3)6-8-17(15)18;8*1-2;;;;;;;;/h2-14,23H,15-18H2,1H3;2-14H,15-18H2,1H3;2*8-14H,15-16H2,1-7H3;2*4-11H,3,12-13H2,1-2H3;2*5-10H,4,11H2,1-3H3;8*1-2H3;8*1H4/q+1;3*+2;;;;;;;;;;;;;;;;;;;;/b;;;;2*20-18-,21-19+;;;;;;;;;;;;;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 2879.45 g/mol, XLogP of 47.42, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172963858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).