bis(4-[[3-(4-aminobutyl)-4,5-dimethyl-1,3-thiazol-3-ium-2-yl]diazenyl]-N,N-diethylaniline);bis(4-[[1-(4-aminobutyl)-3-methylimidazol-3-ium-2-yl]diazenyl]-N,N-dimethylaniline);bis(1-(4-aminobutyl)-4-[(1-methylpyridin-1-ium-3-yl)diazenyl]pyrazol-5-amine);tris(bis(2-aminoethyl)-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-methylazanium);hydron

C159H236N48O6S2+14 — CID 161254216

IUPACbis(4-[[3-(4-aminobutyl)-4,5-dimethyl-1,3-thiazol-3-ium-2-yl]diazenyl]-N,N-diethylaniline);bis(4-[[1-(4-aminobutyl)-3-methylimidazol-3-ium-2-yl]diazenyl]-N,N-dimethylaniline);bis(1-(4-aminobutyl)-4-[(1-methylpyridin-1-ium-3-yl)diazenyl]pyrazol-5-amine);tris(bis(2-aminoethyl)-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-methylazanium);hydron
SMILESCCN(CC)c1ccc(/N=N/c2sc(C)c(C)[n+]2CCCCN)cc1.CCN(CC)c1ccc(/N=N/c2sc(C)c(C)[n+]2CCCCN)cc1.CN(C)c1ccc(/N=N/c2n(CCCCN)cc[n+]2C)cc1.CN(C)c1ccc(/N=N/c2n(CCCCN)cc[n+]2C)cc1.C[N+](CCN)(CCN)CCNc1cccc2c1C(=O)c1ccccc1C2=O.C[N+](CCN)(CCN)CCNc1cccc2c1C(=O)c1ccccc1C2=O.C[N+](CCN)(CCN)CCNc1cccc2c1C(=O)c1ccccc1C2=O.C[n+]1cccc(/N=N/c2cnn(CCCCN)c2N)c1.C[n+]1cccc(/N=N/c2cnn(CCCCN)c2N)c1.[H+].[H+].[H+].[H+].[H+]
InChIInChI=1S/3C21H26N4O2.2C19H30N5S.2C16H25N6.2C13H20N7/c3*1-25(12-9-22,13-10-23)14-11-24-18-8-4-7-17-19(18)21(27)16-6-3-2-5-15(16)20(17)26;2*1-5-23(6-2)18-11-9-17(10-12-18)21-22-19-24(14-8-7-13-20)15(3)16(4)25-19;2*1-20(2)15-8-6-14(7-9-15)18-19-16-21(3)12-13-22(16)11-5-4-10-17;2*1-19-7-4-5-11(10-19)17-18-12-9-16-20(13(12)15)8-3-2-6-14/h3*2-8H,9-14,22-23H2,1H3;2*9-12H,5-8,13-14,20H2,1-4H3;2*6-9,12-13H,4-5,10-11,17H2,1-3H3;2*4-5,7,9-10H,2-3,6,8,14-15H2,1H3/q;;;6*+1/p+8/b;;;;;;;2*18-17+
InChIKeyDMFSVTZKFBFENC-SDLNOKRFSA-V
MW2980.10 g/mol
LogP21.54
Rot. Bonds68

About bis(4-[[3-(4-aminobutyl)-4,5-dimethyl-1,3-thiazol-3-ium-2-yl]diazenyl]-N,N-diethylaniline);bis(4-[[1-(4-aminobutyl)-3-methylimidazol-3-ium-2-yl]diazenyl]-N,N-dimethylaniline);bis(1-(4-aminobutyl)-4-[(1-methylpyridin-1-ium-3-yl)diazenyl]pyrazol-5-amine);tris(bis(2-aminoethyl)-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-methylazanium);hydron

bis(4-[[3-(4-aminobutyl)-4,5-dimethyl-1,3-thiazol-3-ium-2-yl]diazenyl]-N,N-diethylaniline);bis(4-[[1-(4-aminobutyl)-3-methylimidazol-3-ium-2-yl]diazenyl]-N,N-dimethylaniline);bis(1-(4-aminobutyl)-4-[(1-methylpyridin-1-ium-3-yl)diazenyl]pyrazol-5-amine);tris(bis(2-aminoethyl)-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-methylazanium);hydron (PubChem CID 161254216) has the molecular formula C159H236N48O6S2+14 and a molecular weight of 2980.10 g/mol. Its IUPAC name is bis(4-[[3-(4-aminobutyl)-4,5-dimethyl-1,3-thiazol-3-ium-2-yl]diazenyl]-N,N-diethylaniline);bis(4-[[1-(4-aminobutyl)-3-methylimidazol-3-ium-2-yl]diazenyl]-N,N-dimethylaniline);bis(1-(4-aminobutyl)-4-[(1-methylpyridin-1-ium-3-yl)diazenyl]pyrazol-5-amine);tris(bis(2-aminoethyl)-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-methylazanium);hydron.

Molecular Properties

Compound Namebis(4-[[3-(4-aminobutyl)-4,5-dimethyl-1,3-thiazol-3-ium-2-yl]diazenyl]-N,N-diethylaniline);bis(4-[[1-(4-aminobutyl)-3-methylimidazol-3-ium-2-yl]diazenyl]-N,N-dimethylaniline);bis(1-(4-aminobutyl)-4-[(1-methylpyridin-1-ium-3-yl)diazenyl]pyrazol-5-amine);tris(bis(2-aminoethyl)-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-methylazanium);hydron
PubChem CID161254216
Molecular FormulaC159H236N48O6S2+14
Molecular Weight2980.10 g/mol
Exact Mass2977.90
IUPAC Namebis(4-[[3-(4-aminobutyl)-4,5-dimethyl-1,3-thiazol-3-ium-2-yl]diazenyl]-N,N-diethylaniline);bis(4-[[1-(4-aminobutyl)-3-methylimidazol-3-ium-2-yl]diazenyl]-N,N-dimethylaniline);bis(1-(4-aminobutyl)-4-[(1-methylpyridin-1-ium-3-yl)diazenyl]pyrazol-5-amine);tris(bis(2-aminoethyl)-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-methylazanium);hydron
SMILESCCN(CC)c1ccc(/N=N/c2sc(C)c(C)[n+]2CCCCN)cc1.CCN(CC)c1ccc(/N=N/c2sc(C)c(C)[n+]2CCCCN)cc1.CN(C)c1ccc(/N=N/c2n(CCCCN)cc[n+]2C)cc1.CN(C)c1ccc(/N=N/c2n(CCCCN)cc[n+]2C)cc1.C[N+](CCN)(CCN)CCNc1cccc2c1C(=O)c1ccccc1C2=O.C[N+](CCN)(CCN)CCNc1cccc2c1C(=O)c1ccccc1C2=O.C[N+](CCN)(CCN)CCNc1cccc2c1C(=O)c1ccccc1C2=O.C[n+]1cccc(/N=N/c2cnn(CCCCN)c2N)c1.C[n+]1cccc(/N=N/c2cnn(CCCCN)c2N)c1.[H+].[H+].[H+].[H+].[H+]
InChIInChI=1S/3C21H26N4O2.2C19H30N5S.2C16H25N6.2C13H20N7/c3*1-25(12-9-22,13-10-23)14-11-24-18-8-4-7-17-19(18)21(27)16-6-3-2-5-15(16)20(17)26;2*1-5-23(6-2)18-11-9-17(10-12-18)21-22-19-24(14-8-7-13-20)15(3)16(4)25-19;2*1-20(2)15-8-6-14(7-9-15)18-19-16-21(3)12-13-22(16)11-5-4-10-17;2*1-19-7-4-5-11(10-19)17-18-12-9-16-20(13(12)15)8-3-2-6-14/h3*2-8H,9-14,22-23H2,1H3;2*9-12H,5-8,13-14,20H2,1-4H3;2*6-9,12-13H,4-5,10-11,17H2,1-3H3;2*4-5,7,9-10H,2-3,6,8,14-15H2,1H3/q;;;6*+1/p+8/b;;;;;;;2*18-17+
InChIKeyDMFSVTZKFBFENC-SDLNOKRFSA-V
XLogP21.54
TPSA732.85 Ų
H-Bond Donors17
H-Bond Acceptors47
Rotatable Bonds68
Heavy Atoms215
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002980.10
LogP ≤ 521.54
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze bis(4-[[3-(4-aminobutyl)-4,5-dimethyl-1,3-thiazol-3-ium-2-yl]diazenyl]-N,N-diethylaniline);bis(4-[[1-(4-aminobutyl)-3-methylimidazol-3-ium-2-yl]diazenyl]-N,N-dimethylaniline);bis(1-(4-aminobutyl)-4-[(1-methylpyridin-1-ium-3-yl)diazenyl]pyrazol-5-amine);tris(bis(2-aminoethyl)-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-methylazanium);hydron with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(4-[[3-(4-aminobutyl)-4,5-dimethyl-1,3-thiazol-3-ium-2-yl]diazenyl]-N,N-diethylaniline);bis(4-[[1-(4-aminobutyl)-3-methylimidazol-3-ium-2-yl]diazenyl]-N,N-dimethylaniline);bis(1-(4-aminobutyl)-4-[(1-methylpyridin-1-ium-3-yl)diazenyl]pyrazol-5-amine);tris(bis(2-aminoethyl)-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-methylazanium);hydron?
The IUPAC name of bis(4-[[3-(4-aminobutyl)-4,5-dimethyl-1,3-thiazol-3-ium-2-yl]diazenyl]-N,N-diethylaniline);bis(4-[[1-(4-aminobutyl)-3-methylimidazol-3-ium-2-yl]diazenyl]-N,N-dimethylaniline);bis(1-(4-aminobutyl)-4-[(1-methylpyridin-1-ium-3-yl)diazenyl]pyrazol-5-amine);tris(bis(2-aminoethyl)-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-methylazanium);hydron (CID 161254216) is bis(4-[[3-(4-aminobutyl)-4,5-dimethyl-1,3-thiazol-3-ium-2-yl]diazenyl]-N,N-diethylaniline);bis(4-[[1-(4-aminobutyl)-3-methylimidazol-3-ium-2-yl]diazenyl]-N,N-dimethylaniline);bis(1-(4-aminobutyl)-4-[(1-methylpyridin-1-ium-3-yl)diazenyl]pyrazol-5-amine);tris(bis(2-aminoethyl)-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-methylazanium);hydron.
What is the SMILES notation for bis(4-[[3-(4-aminobutyl)-4,5-dimethyl-1,3-thiazol-3-ium-2-yl]diazenyl]-N,N-diethylaniline);bis(4-[[1-(4-aminobutyl)-3-methylimidazol-3-ium-2-yl]diazenyl]-N,N-dimethylaniline);bis(1-(4-aminobutyl)-4-[(1-methylpyridin-1-ium-3-yl)diazenyl]pyrazol-5-amine);tris(bis(2-aminoethyl)-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-methylazanium);hydron?
The canonical SMILES for bis(4-[[3-(4-aminobutyl)-4,5-dimethyl-1,3-thiazol-3-ium-2-yl]diazenyl]-N,N-diethylaniline);bis(4-[[1-(4-aminobutyl)-3-methylimidazol-3-ium-2-yl]diazenyl]-N,N-dimethylaniline);bis(1-(4-aminobutyl)-4-[(1-methylpyridin-1-ium-3-yl)diazenyl]pyrazol-5-amine);tris(bis(2-aminoethyl)-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-methylazanium);hydron is CCN(CC)c1ccc(/N=N/c2sc(C)c(C)[n+]2CCCCN)cc1.CCN(CC)c1ccc(/N=N/c2sc(C)c(C)[n+]2CCCCN)cc1.CN(C)c1ccc(/N=N/c2n(CCCCN)cc[n+]2C)cc1.CN(C)c1ccc(/N=N/c2n(CCCCN)cc[n+]2C)cc1.C[N+](CCN)(CCN)CCNc1cccc2c1C(=O)c1ccccc1C2=O.C[N+](CCN)(CCN)CCNc1cccc2c1C(=O)c1ccccc1C2=O.C[N+](CCN)(CCN)CCNc1cccc2c1C(=O)c1ccccc1C2=O.C[n+]1cccc(/N=N/c2cnn(CCCCN)c2N)c1.C[n+]1cccc(/N=N/c2cnn(CCCCN)c2N)c1.[H+].[H+].[H+].[H+].[H+].
What is the InChIKey of bis(4-[[3-(4-aminobutyl)-4,5-dimethyl-1,3-thiazol-3-ium-2-yl]diazenyl]-N,N-diethylaniline);bis(4-[[1-(4-aminobutyl)-3-methylimidazol-3-ium-2-yl]diazenyl]-N,N-dimethylaniline);bis(1-(4-aminobutyl)-4-[(1-methylpyridin-1-ium-3-yl)diazenyl]pyrazol-5-amine);tris(bis(2-aminoethyl)-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-methylazanium);hydron?
The InChIKey is DMFSVTZKFBFENC-SDLNOKRFSA-V. The full InChI is InChI=1S/3C21H26N4O2.2C19H30N5S.2C16H25N6.2C13H20N7/c3*1-25(12-9-22,13-10-23)14-11-24-18-8-4-7-17-19(18)21(27)16-6-3-2-5-15(16)20(17)26;2*1-5-23(6-2)18-11-9-17(10-12-18)21-22-19-24(14-8-7-13-20)15(3)16(4)25-19;2*1-20(2)15-8-6-14(7-9-15)18-19-16-21(3)12-13-22(16)11-5-4-10-17;2*1-19-7-4-5-11(10-19)17-18-12-9-16-20(13(12)15)8-3-2-6-14/h3*2-8H,9-14,22-23H2,1H3;2*9-12H,5-8,13-14,20H2,1-4H3;2*6-9,12-13H,4-5,10-11,17H2,1-3H3;2*4-5,7,9-10H,2-3,6,8,14-15H2,1H3/q;;;6*+1/p+8/b;;;;;;;2*18-17+.
What are the key properties of bis(4-[[3-(4-aminobutyl)-4,5-dimethyl-1,3-thiazol-3-ium-2-yl]diazenyl]-N,N-diethylaniline);bis(4-[[1-(4-aminobutyl)-3-methylimidazol-3-ium-2-yl]diazenyl]-N,N-dimethylaniline);bis(1-(4-aminobutyl)-4-[(1-methylpyridin-1-ium-3-yl)diazenyl]pyrazol-5-amine);tris(bis(2-aminoethyl)-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-methylazanium);hydron?
bis(4-[[3-(4-aminobutyl)-4,5-dimethyl-1,3-thiazol-3-ium-2-yl]diazenyl]-N,N-diethylaniline);bis(4-[[1-(4-aminobutyl)-3-methylimidazol-3-ium-2-yl]diazenyl]-N,N-dimethylaniline);bis(1-(4-aminobutyl)-4-[(1-methylpyridin-1-ium-3-yl)diazenyl]pyrazol-5-amine);tris(bis(2-aminoethyl)-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-methylazanium);hydron has a molecular weight of 2980.10 g/mol, XLogP of 21.54, 68 rotatable bonds, 17 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[[3-(4-aminobutyl)-4,5-dimethyl-1,3-thiazol-3-ium-2-yl]diazenyl]-N,N-diethylaniline);bis(4-[[1-(4-aminobutyl)-3-methylimidazol-3-ium-2-yl]diazenyl]-N,N-dimethylaniline);bis(1-(4-aminobutyl)-4-[(1-methylpyridin-1-ium-3-yl)diazenyl]pyrazol-5-amine);tris(bis(2-aminoethyl)-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-methylazanium);hydron is sourced from PubChem (CID 161254216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).