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

C53H52N10O4S2+2 — CID 129141802

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

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 (PubChem CID 129141802) has the molecular formula C53H52N10O4S2+2 and a molecular weight of 957.20 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 129141802
• Molecular Formula: C53H52N10O4S2+2
• Molecular Weight: 957.20 g/mol
• Exact Mass: 956.36
• IUPAC Name: 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
• SMILES: 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
• InChI: InChI=1S/C53H52N10O4S2/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/h9-12,14-25,28-33H,5-8,13,26-27,34-35H2,1-4H3/q+2
• InChIKey: JSWNPPWQZSAPGN-UHFFFAOYSA-N
• XLogP: 9.31
• TPSA: 136.08 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.20
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

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?

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 (CID 129141802) 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.

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?

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 is 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.

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?

The InChIKey is JSWNPPWQZSAPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H52N10O4S2/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/h9-12,14-25,28-33H,5-8,13,26-27,34-35H2,1-4H3/q+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?

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 has a molecular weight of 957.20 g/mol, XLogP of 9.31, 18 rotatable bonds, 0 hydrogen bond donors, and 14 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 is sourced from PubChem (CID 129141802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).