7-(diethylamino)-3-[(E)-2-[3-[[1-[3-[4-[[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]chromen-2-one;9,10-diethylanthracene;2,6-diethylnaphthalene;ethyl-[3-[ethyl(dimethyl)azaniumyl]propyl]-dimethylazanium;methane;1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium;propane

C111H148N16O4S2+6 — CID 158136520

IUPAC7-(diethylamino)-3-[(E)-2-[3-[[1-[3-[4-[[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]chromen-2-one;9,10-diethylanthracene;2,6-diethylnaphthalene;ethyl-[3-[ethyl(dimethyl)azaniumyl]propyl]-dimethylazanium;methane;1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium;propane
SMILESC.C.C.CCC.CCN(CC)c1ccc2cc(/C=C/c3sc4ccccc4[n+]3Cc3cn(CCCn4cc(C[n+]5c(/C=C/c6cc7ccc(N(CC)CC)cc7oc6=O)sc6ccccc65)nn4)nn3)c(=O)oc2c1.CC[N+](C)(C)CCC[N+](C)(C)CC.CCc1c2ccccc2c(CC)c2ccccc12.CCc1ccc2cc(CC)ccc2c1.C[n+]1ccn(Cn2cc[n+](C)c2)c1
InChIInChI=1S/C53H52N10O4S2.C18H18.C14H16.C11H28N2.C9H14N4.C3H8.3CH4/c1-5-58(6-2)42-22-18-36-28-38(52(64)66-46(36)30-42)20-24-50-62(44-14-9-11-16-48(44)68-50)34-40-32-60(56-54-40)26-13-27-61-33-41(55-57-61)35-63-45-15-10-12-17-49(45)69-51(63)25-21-39-29-37-19-23-43(59(7-3)8-4)31-47(37)67-53(39)65;1-3-13-15-9-5-7-11-17(15)14(4-2)18-12-8-6-10-16(13)18;1-3-11-5-7-14-10-12(4-2)6-8-13(14)9-11;1-7-12(3,4)10-9-11-13(5,6)8-2;1-10-3-5-12(7-10)9-13-6-4-11(2)8-13;1-3-2;;;/h9-12,14-25,28-33H,5-8,13,26-27,34-35H2,1-4H3;5-12H,3-4H2,1-2H3;5-10H,3-4H2,1-2H3;7-11H2,1-6H3;3-8H,9H2,1-2H3;3H2,1-2H3;3*1H4/q+2;;;2*+2;;;;
InChIKeyFTKJLSPGQDHLRZ-UHFFFAOYSA-N
MW1834.65 g/mol
LogP22.73
Rot. Bonds30

About 7-(diethylamino)-3-[(E)-2-[3-[[1-[3-[4-[[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]chromen-2-one;9,10-diethylanthracene;2,6-diethylnaphthalene;ethyl-[3-[ethyl(dimethyl)azaniumyl]propyl]-dimethylazanium;methane;1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium;propane

7-(diethylamino)-3-[(E)-2-[3-[[1-[3-[4-[[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]chromen-2-one;9,10-diethylanthracene;2,6-diethylnaphthalene;ethyl-[3-[ethyl(dimethyl)azaniumyl]propyl]-dimethylazanium;methane;1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium;propane (PubChem CID 158136520) has the molecular formula C111H148N16O4S2+6 and a molecular weight of 1834.65 g/mol. Its IUPAC name is 7-(diethylamino)-3-[(E)-2-[3-[[1-[3-[4-[[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]chromen-2-one;9,10-diethylanthracene;2,6-diethylnaphthalene;ethyl-[3-[ethyl(dimethyl)azaniumyl]propyl]-dimethylazanium;methane;1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium;propane.

Molecular Properties

Compound Name7-(diethylamino)-3-[(E)-2-[3-[[1-[3-[4-[[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]chromen-2-one;9,10-diethylanthracene;2,6-diethylnaphthalene;ethyl-[3-[ethyl(dimethyl)azaniumyl]propyl]-dimethylazanium;methane;1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium;propane
PubChem CID158136520
Molecular FormulaC111H148N16O4S2+6
Molecular Weight1834.65 g/mol
Exact Mass1833.13
IUPAC Name7-(diethylamino)-3-[(E)-2-[3-[[1-[3-[4-[[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]chromen-2-one;9,10-diethylanthracene;2,6-diethylnaphthalene;ethyl-[3-[ethyl(dimethyl)azaniumyl]propyl]-dimethylazanium;methane;1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium;propane
SMILESC.C.C.CCC.CCN(CC)c1ccc2cc(/C=C/c3sc4ccccc4[n+]3Cc3cn(CCCn4cc(C[n+]5c(/C=C/c6cc7ccc(N(CC)CC)cc7oc6=O)sc6ccccc65)nn4)nn3)c(=O)oc2c1.CC[N+](C)(C)CCC[N+](C)(C)CC.CCc1c2ccccc2c(CC)c2ccccc12.CCc1ccc2cc(CC)ccc2c1.C[n+]1ccn(Cn2cc[n+](C)c2)c1
InChIInChI=1S/C53H52N10O4S2.C18H18.C14H16.C11H28N2.C9H14N4.C3H8.3CH4/c1-5-58(6-2)42-22-18-36-28-38(52(64)66-46(36)30-42)20-24-50-62(44-14-9-11-16-48(44)68-50)34-40-32-60(56-54-40)26-13-27-61-33-41(55-57-61)35-63-45-15-10-12-17-49(45)69-51(63)25-21-39-29-37-19-23-43(59(7-3)8-4)31-47(37)67-53(39)65;1-3-13-15-9-5-7-11-17(15)14(4-2)18-12-8-6-10-16(13)18;1-3-11-5-7-14-10-12(4-2)6-8-13(14)9-11;1-7-12(3,4)10-9-11-13(5,6)8-2;1-10-3-5-12(7-10)9-13-6-4-11(2)8-13;1-3-2;;;/h9-12,14-25,28-33H,5-8,13,26-27,34-35H2,1-4H3;5-12H,3-4H2,1-2H3;5-10H,3-4H2,1-2H3;7-11H2,1-6H3;3-8H,9H2,1-2H3;3H2,1-2H3;3*1H4/q+2;;;2*+2;;;;
InChIKeyFTKJLSPGQDHLRZ-UHFFFAOYSA-N
XLogP22.73
TPSA153.70 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001834.65
LogP ≤ 522.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 7-(diethylamino)-3-[(E)-2-[3-[[1-[3-[4-[[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]chromen-2-one;9,10-diethylanthracene;2,6-diethylnaphthalene;ethyl-[3-[ethyl(dimethyl)azaniumyl]propyl]-dimethylazanium;methane;1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium;propane with MolForge

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Related Compounds

3-(7-Cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)chromen-2-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one;3-(7-cyclohexyl-1-methylbenzo[e]benzimidazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one
CID 159634276
7-(diethylamino)-3-[(E)-2-[3-[[1-[3-[4-[[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]chromen-2-one
CID 129141802
3-(1,3-Benzothiazol-2-yl)chromen-2-one;2-(1-benzothiophen-2-yl)-1,3-benzothiazole;2-(1-benzothiophen-2-yl)-1-phenylbenzimidazole;1,2-diphenylbenzimidazole;2-naphthalen-1-yl-1,3-benzothiazole;2-naphthalen-2-yl-1,3-benzothiazole;2-naphthalen-1-yl-1-phenylbenzimidazole;2-naphthalen-2-yl-1-phenylbenzimidazole;1-phenyl-2-thiophen-2-ylbenzimidazole;2-thiophen-2-yl-1,3-benzothiazole
CID 158062249
but-1-yne;carbanide;1,3-diazidopropane;7-(diethylamino)-3-[(E)-2-[3-[[1-[3-[4-[[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]chromen-2-one;7-(diethylamino)-2-oxochromene-3-carbaldehyde;bis(7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one);2-methyl-1,3-benzothiazole;bis(2-methyl-3-prop-2-ynyl-1,3-benzothiazol-3-ium)
CID 158517436
bis(3-(1,3-benzothiazol-2-yl)chromen-2-one);pentakis(N,N-dimethylmethanamine);ethane;bis(3-(1-methylbenzimidazol-2-yl)chromen-2-one);3-[1-(phosphanylmethyl)benzimidazol-2-yl]chromen-2-one
CID 158609387
2-(1H-benzimidazol-2-yl)benzo[f]chromen-3-imine;3-(1H-benzimidazol-2-yl)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;[3-(1H-benzimidazol-2-yl)-2-iminochromen-7-yl]methanol;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one
CID 159538083
3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;9-[4-[(E)-2-[4-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]carbazole;10-[4-[5-(4-phenoxazin-10-ylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenoxazine;2-pyridin-2-yl-5-[7-(6-pyridin-2-yl-3-pyridinyl)triphenylen-2-yl]pyridine
CID 160068547
3-(1,3-Benzothiazol-2-yl)-7-[1-(dimethylamino)ethyl]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-[2-(dimethylamino)ethyl-methylamino]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(4-methyl-1,4-diazepan-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-[1-(propan-2-ylamino)ethyl]chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one
CID 161464103
3-(1,3-Benzothiazol-2-yl)chromen-2-one;2-(1-benzothiophen-2-yl)-1,3-benzothiazole;2-(1-benzothiophen-2-yl)-1-phenylbenzimidazole;3,3-dimethyl-2-naphthalen-1-ylindole;3,3-dimethyl-2-phenylindole;1,2-diphenylbenzimidazole;2-naphthalen-1-yl-1-phenylbenzimidazole;2-naphthalen-2-yl-1-phenylbenzimidazole;1-phenyl-2-thiophen-2-ylbenzimidazole
CID 162028487

Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-3-[(E)-2-[3-[[1-[3-[4-[[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]chromen-2-one;9,10-diethylanthracene;2,6-diethylnaphthalene;ethyl-[3-[ethyl(dimethyl)azaniumyl]propyl]-dimethylazanium;methane;1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium;propane?
The IUPAC name of 7-(diethylamino)-3-[(E)-2-[3-[[1-[3-[4-[[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]chromen-2-one;9,10-diethylanthracene;2,6-diethylnaphthalene;ethyl-[3-[ethyl(dimethyl)azaniumyl]propyl]-dimethylazanium;methane;1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium;propane (CID 158136520) is 7-(diethylamino)-3-[(E)-2-[3-[[1-[3-[4-[[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]chromen-2-one;9,10-diethylanthracene;2,6-diethylnaphthalene;ethyl-[3-[ethyl(dimethyl)azaniumyl]propyl]-dimethylazanium;methane;1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium;propane.
What is the SMILES notation for 7-(diethylamino)-3-[(E)-2-[3-[[1-[3-[4-[[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]chromen-2-one;9,10-diethylanthracene;2,6-diethylnaphthalene;ethyl-[3-[ethyl(dimethyl)azaniumyl]propyl]-dimethylazanium;methane;1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium;propane?
The canonical SMILES for 7-(diethylamino)-3-[(E)-2-[3-[[1-[3-[4-[[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]chromen-2-one;9,10-diethylanthracene;2,6-diethylnaphthalene;ethyl-[3-[ethyl(dimethyl)azaniumyl]propyl]-dimethylazanium;methane;1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium;propane is C.C.C.CCC.CCN(CC)c1ccc2cc(/C=C/c3sc4ccccc4[n+]3Cc3cn(CCCn4cc(C[n+]5c(/C=C/c6cc7ccc(N(CC)CC)cc7oc6=O)sc6ccccc65)nn4)nn3)c(=O)oc2c1.CC[N+](C)(C)CCC[N+](C)(C)CC.CCc1c2ccccc2c(CC)c2ccccc12.CCc1ccc2cc(CC)ccc2c1.C[n+]1ccn(Cn2cc[n+](C)c2)c1.
What is the InChIKey of 7-(diethylamino)-3-[(E)-2-[3-[[1-[3-[4-[[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]chromen-2-one;9,10-diethylanthracene;2,6-diethylnaphthalene;ethyl-[3-[ethyl(dimethyl)azaniumyl]propyl]-dimethylazanium;methane;1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium;propane?
The InChIKey is FTKJLSPGQDHLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H52N10O4S2.C18H18.C14H16.C11H28N2.C9H14N4.C3H8.3CH4/c1-5-58(6-2)42-22-18-36-28-38(52(64)66-46(36)30-42)20-24-50-62(44-14-9-11-16-48(44)68-50)34-40-32-60(56-54-40)26-13-27-61-33-41(55-57-61)35-63-45-15-10-12-17-49(45)69-51(63)25-21-39-29-37-19-23-43(59(7-3)8-4)31-47(37)67-53(39)65;1-3-13-15-9-5-7-11-17(15)14(4-2)18-12-8-6-10-16(13)18;1-3-11-5-7-14-10-12(4-2)6-8-13(14)9-11;1-7-12(3,4)10-9-11-13(5,6)8-2;1-10-3-5-12(7-10)9-13-6-4-11(2)8-13;1-3-2;;;/h9-12,14-25,28-33H,5-8,13,26-27,34-35H2,1-4H3;5-12H,3-4H2,1-2H3;5-10H,3-4H2,1-2H3;7-11H2,1-6H3;3-8H,9H2,1-2H3;3H2,1-2H3;3*1H4/q+2;;;2*+2;;;;.
What are the key properties of 7-(diethylamino)-3-[(E)-2-[3-[[1-[3-[4-[[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]chromen-2-one;9,10-diethylanthracene;2,6-diethylnaphthalene;ethyl-[3-[ethyl(dimethyl)azaniumyl]propyl]-dimethylazanium;methane;1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium;propane?
7-(diethylamino)-3-[(E)-2-[3-[[1-[3-[4-[[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]chromen-2-one;9,10-diethylanthracene;2,6-diethylnaphthalene;ethyl-[3-[ethyl(dimethyl)azaniumyl]propyl]-dimethylazanium;methane;1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium;propane has a molecular weight of 1834.65 g/mol, XLogP of 22.73, 30 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-3-[(E)-2-[3-[[1-[3-[4-[[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]chromen-2-one;9,10-diethylanthracene;2,6-diethylnaphthalene;ethyl-[3-[ethyl(dimethyl)azaniumyl]propyl]-dimethylazanium;methane;1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium;propane is sourced from PubChem (CID 158136520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).