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)

C156H158N24O11S7+4 — CID 158517436

About 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)

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) (PubChem CID 158517436) has the molecular formula C156H158N24O11S7+4 and a molecular weight of 2769.61 g/mol. Its IUPAC name is 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).

Molecular Properties

• Compound Name: 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)
• PubChem CID: 158517436
• Molecular Formula: C156H158N24O11S7+4
• Molecular Weight: 2769.61 g/mol
• Exact Mass: 2767.06
• IUPAC Name: 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)
• SMILES: C#CCC.C#CC[n+]1c(/C=C/c2cc3ccc(N(CC)CC)cc3oc2=O)sc2ccccc21.C#CC[n+]1c(/C=C/c2cc3ccc(N(CC)CC)cc3oc2=O)sc2ccccc21.C#CC[n+]1c(C)sc2ccccc21.C#CC[n+]1c(C)sc2ccccc21.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.CCN(CC)c1ccc2cc(C=O)c(=O)oc2c1.Cc1nc2ccccc2s1.[CH3-].[CH3-].[N-]=[N+]=NCCCN=[N+]=[N-]
• InChI: InChI=1S/C53H52N10O4S2.2C25H23N2O2S.C14H15NO3.2C11H10NS.C8H7NS.C4H6.C3H6N6.2CH3/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;2*1-4-15-27-21-9-7-8-10-23(21)30-24(27)14-12-19-16-18-11-13-20(26(5-2)6-3)17-22(18)29-25(19)28;1-3-15(4-2)12-6-5-10-7-11(9-16)14(17)18-13(10)8-12;2*1-3-8-12-9(2)13-11-7-5-4-6-10(11)12;1-6-9-7-4-2-3-5-8(7)10-6;1-3-4-2;4-8-6-2-1-3-7-9-5;;/h9-12,14-25,28-33H,5-8,13,26-27,34-35H2,1-4H3;2*1,7-14,16-17H,5-6,15H2,2-3H3;5-9H,3-4H2,1-2H3;2*1,4-7H,8H2,2H3;2-5H,1H3;1H,4H2,2H3;1-3H2;2*1H3/q+2;2*+1;;2*+1;;;;2*-1
• InChIKey: HLUMCRTZXXBZEA-UHFFFAOYSA-N
• XLogP: 32.44
• TPSA: 379.43 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 40
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2769.61
LogP ≤ 5	32.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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)?

The IUPAC name of 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) is 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).

What is the SMILES notation for 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)?

The canonical SMILES for 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) is C#CCC.C#CC[n+]1c(/C=C/c2cc3ccc(N(CC)CC)cc3oc2=O)sc2ccccc21.C#CC[n+]1c(/C=C/c2cc3ccc(N(CC)CC)cc3oc2=O)sc2ccccc21.C#CC[n+]1c(C)sc2ccccc21.C#CC[n+]1c(C)sc2ccccc21.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.CCN(CC)c1ccc2cc(C=O)c(=O)oc2c1.Cc1nc2ccccc2s1.[CH3-].[CH3-].[N-]=[N+]=NCCCN=[N+]=[N-].

What is the InChIKey of 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)?

The InChIKey is HLUMCRTZXXBZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H52N10O4S2.2C25H23N2O2S.C14H15NO3.2C11H10NS.C8H7NS.C4H6.C3H6N6.2CH3/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;2*1-4-15-27-21-9-7-8-10-23(21)30-24(27)14-12-19-16-18-11-13-20(26(5-2)6-3)17-22(18)29-25(19)28;1-3-15(4-2)12-6-5-10-7-11(9-16)14(17)18-13(10)8-12;2*1-3-8-12-9(2)13-11-7-5-4-6-10(11)12;1-6-9-7-4-2-3-5-8(7)10-6;1-3-4-2;4-8-6-2-1-3-7-9-5;;/h9-12,14-25,28-33H,5-8,13,26-27,34-35H2,1-4H3;2*1,7-14,16-17H,5-6,15H2,2-3H3;5-9H,3-4H2,1-2H3;2*1,4-7H,8H2,2H3;2-5H,1H3;1H,4H2,2H3;1-3H2;2*1H3/q+2;2*+1;;2*+1;;;;2*-1.

What are the key properties of 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)?

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) has a molecular weight of 2769.61 g/mol, XLogP of 32.44, 40 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 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) is sourced from PubChem (CID 158517436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).