bis(3-[[6-anilino-2-(ethylamino)-5-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]pyrimidin-4-yl]amino]propyl-trimethylazanium);2-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl-trimethylazanium;methyl hydrogen sulfate

C78H113N23O11S5+6 — CID 173148979

IUPACbis(3-[[6-anilino-2-(ethylamino)-5-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]pyrimidin-4-yl]amino]propyl-trimethylazanium);2-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl-trimethylazanium;methyl hydrogen sulfate
SMILESCCN(CC[N+](C)(C)C)c1ccc(/N=N/c2sc3cc(OC)ccc3[n+]2C)cc1.CCNc1nc(NCCC[N+](C)(C)C)c(/N=N/c2sc3cc(OC)ccc3[n+]2C)c(Nc2ccccc2)n1.CCNc1nc(NCCC[N+](C)(C)C)c(/N=N/c2sc3cc(OC)ccc3[n+]2C)c(Nc2ccccc2)n1.COS(=O)(=O)O.COS(=O)(=O)O
InChIInChI=1S/2C27H36N9OS.C22H31N5OS.2CH4O4S/c2*1-7-28-26-31-24(29-16-11-17-36(3,4)5)23(25(32-26)30-19-12-9-8-10-13-19)33-34-27-35(2)21-15-14-20(37-6)18-22(21)38-27;1-7-26(14-15-27(3,4)5)18-10-8-17(9-11-18)23-24-22-25(2)20-13-12-19(28-6)16-21(20)29-22;2*1-5-6(2,3)4/h2*8-10,12-15,18H,7,11,16-17H2,1-6H3,(H2,28,29,30,31,32);8-13,16H,7,14-15H2,1-6H3;2*1H3,(H,2,3,4)/q2*+1;+2;;/p+2
InChIKeyOYOUXHXAFBTYJY-UHFFFAOYSA-P
MW1709.25 g/mol
LogP14.80
Rot. Bonds34

About bis(3-[[6-anilino-2-(ethylamino)-5-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]pyrimidin-4-yl]amino]propyl-trimethylazanium);2-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl-trimethylazanium;methyl hydrogen sulfate

bis(3-[[6-anilino-2-(ethylamino)-5-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]pyrimidin-4-yl]amino]propyl-trimethylazanium);2-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl-trimethylazanium;methyl hydrogen sulfate (PubChem CID 173148979) has the molecular formula C78H113N23O11S5+6 and a molecular weight of 1709.25 g/mol. Its IUPAC name is bis(3-[[6-anilino-2-(ethylamino)-5-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]pyrimidin-4-yl]amino]propyl-trimethylazanium);2-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl-trimethylazanium;methyl hydrogen sulfate.

Molecular Properties

Compound Namebis(3-[[6-anilino-2-(ethylamino)-5-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]pyrimidin-4-yl]amino]propyl-trimethylazanium);2-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl-trimethylazanium;methyl hydrogen sulfate
PubChem CID173148979
Molecular FormulaC78H113N23O11S5+6
Molecular Weight1709.25 g/mol
Exact Mass1707.76
IUPAC Namebis(3-[[6-anilino-2-(ethylamino)-5-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]pyrimidin-4-yl]amino]propyl-trimethylazanium);2-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl-trimethylazanium;methyl hydrogen sulfate
SMILESCCN(CC[N+](C)(C)C)c1ccc(/N=N/c2sc3cc(OC)ccc3[n+]2C)cc1.CCNc1nc(NCCC[N+](C)(C)C)c(/N=N/c2sc3cc(OC)ccc3[n+]2C)c(Nc2ccccc2)n1.CCNc1nc(NCCC[N+](C)(C)C)c(/N=N/c2sc3cc(OC)ccc3[n+]2C)c(Nc2ccccc2)n1.COS(=O)(=O)O.COS(=O)(=O)O
InChIInChI=1S/2C27H36N9OS.C22H31N5OS.2CH4O4S/c2*1-7-28-26-31-24(29-16-11-17-36(3,4)5)23(25(32-26)30-19-12-9-8-10-13-19)33-34-27-35(2)21-15-14-20(37-6)18-22(21)38-27;1-7-26(14-15-27(3,4)5)18-10-8-17(9-11-18)23-24-22-25(2)20-13-12-19(28-6)16-21(20)29-22;2*1-5-6(2,3)4/h2*8-10,12-15,18H,7,11,16-17H2,1-6H3,(H2,28,29,30,31,32);8-13,16H,7,14-15H2,1-6H3;2*1H3,(H,2,3,4)/q2*+1;+2;;/p+2
InChIKeyOYOUXHXAFBTYJY-UHFFFAOYSA-P
XLogP14.80
TPSA367.67 Ų
H-Bond Donors8
H-Bond Acceptors29
Rotatable Bonds34
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001709.25
LogP ≤ 514.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(3-[[6-anilino-2-(ethylamino)-5-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]pyrimidin-4-yl]amino]propyl-trimethylazanium);2-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl-trimethylazanium;methyl hydrogen sulfate?
The IUPAC name of bis(3-[[6-anilino-2-(ethylamino)-5-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]pyrimidin-4-yl]amino]propyl-trimethylazanium);2-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl-trimethylazanium;methyl hydrogen sulfate (CID 173148979) is bis(3-[[6-anilino-2-(ethylamino)-5-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]pyrimidin-4-yl]amino]propyl-trimethylazanium);2-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl-trimethylazanium;methyl hydrogen sulfate.
What is the SMILES notation for bis(3-[[6-anilino-2-(ethylamino)-5-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]pyrimidin-4-yl]amino]propyl-trimethylazanium);2-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl-trimethylazanium;methyl hydrogen sulfate?
The canonical SMILES for bis(3-[[6-anilino-2-(ethylamino)-5-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]pyrimidin-4-yl]amino]propyl-trimethylazanium);2-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl-trimethylazanium;methyl hydrogen sulfate is CCN(CC[N+](C)(C)C)c1ccc(/N=N/c2sc3cc(OC)ccc3[n+]2C)cc1.CCNc1nc(NCCC[N+](C)(C)C)c(/N=N/c2sc3cc(OC)ccc3[n+]2C)c(Nc2ccccc2)n1.CCNc1nc(NCCC[N+](C)(C)C)c(/N=N/c2sc3cc(OC)ccc3[n+]2C)c(Nc2ccccc2)n1.COS(=O)(=O)O.COS(=O)(=O)O.
What is the InChIKey of bis(3-[[6-anilino-2-(ethylamino)-5-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]pyrimidin-4-yl]amino]propyl-trimethylazanium);2-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl-trimethylazanium;methyl hydrogen sulfate?
The InChIKey is OYOUXHXAFBTYJY-UHFFFAOYSA-P. The full InChI is InChI=1S/2C27H36N9OS.C22H31N5OS.2CH4O4S/c2*1-7-28-26-31-24(29-16-11-17-36(3,4)5)23(25(32-26)30-19-12-9-8-10-13-19)33-34-27-35(2)21-15-14-20(37-6)18-22(21)38-27;1-7-26(14-15-27(3,4)5)18-10-8-17(9-11-18)23-24-22-25(2)20-13-12-19(28-6)16-21(20)29-22;2*1-5-6(2,3)4/h2*8-10,12-15,18H,7,11,16-17H2,1-6H3,(H2,28,29,30,31,32);8-13,16H,7,14-15H2,1-6H3;2*1H3,(H,2,3,4)/q2*+1;+2;;/p+2.
What are the key properties of bis(3-[[6-anilino-2-(ethylamino)-5-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]pyrimidin-4-yl]amino]propyl-trimethylazanium);2-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl-trimethylazanium;methyl hydrogen sulfate?
bis(3-[[6-anilino-2-(ethylamino)-5-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]pyrimidin-4-yl]amino]propyl-trimethylazanium);2-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl-trimethylazanium;methyl hydrogen sulfate has a molecular weight of 1709.25 g/mol, XLogP of 14.80, 34 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-[[6-anilino-2-(ethylamino)-5-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]pyrimidin-4-yl]amino]propyl-trimethylazanium);2-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl-trimethylazanium;methyl hydrogen sulfate is sourced from PubChem (CID 173148979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).