7-(diethylamino)-3-[(E)-2-[3-[2-[5-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethylamino]pentylamino]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]chromen-2-one

C53H60N6O4S2+2 — CID 129141805

IUPAC7-(diethylamino)-3-[(E)-2-[3-[2-[5-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethylamino]pentylamino]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]chromen-2-one
SMILESCCN(CC)c1ccc2cc(/C=C/c3sc4ccccc4[n+]3CCNCCCCCNCC[n+]3c(/C=C/c4cc5ccc(N(CC)CC)cc5oc4=O)sc4ccccc43)c(=O)oc2c1
InChIInChI=1S/C53H60N6O4S2/c1-5-56(6-2)42-24-20-38-34-40(52(60)62-46(38)36-42)22-26-50-58(44-16-10-12-18-48(44)64-50)32-30-54-28-14-9-15-29-55-31-33-59-45-17-11-13-19-49(45)65-51(59)27-23-41-35-39-21-25-43(57(7-3)8-4)37-47(39)63-53(41)61/h10-13,16-27,34-37,54-55H,5-9,14-15,28-33H2,1-4H3/q+2
InChIKeyNOBWDSHFPWVKKK-UHFFFAOYSA-N
MW909.23 g/mol
LogP9.99
Rot. Bonds22

About 7-(diethylamino)-3-[(E)-2-[3-[2-[5-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethylamino]pentylamino]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]chromen-2-one

7-(diethylamino)-3-[(E)-2-[3-[2-[5-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethylamino]pentylamino]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]chromen-2-one (PubChem CID 129141805) has the molecular formula C53H60N6O4S2+2 and a molecular weight of 909.23 g/mol. Its IUPAC name is 7-(diethylamino)-3-[(E)-2-[3-[2-[5-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethylamino]pentylamino]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]chromen-2-one.

Molecular Properties

Compound Name7-(diethylamino)-3-[(E)-2-[3-[2-[5-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethylamino]pentylamino]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]chromen-2-one
PubChem CID129141805
Molecular FormulaC53H60N6O4S2+2
Molecular Weight909.23 g/mol
Exact Mass908.41
IUPAC Name7-(diethylamino)-3-[(E)-2-[3-[2-[5-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethylamino]pentylamino]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]chromen-2-one
SMILESCCN(CC)c1ccc2cc(/C=C/c3sc4ccccc4[n+]3CCNCCCCCNCC[n+]3c(/C=C/c4cc5ccc(N(CC)CC)cc5oc4=O)sc4ccccc43)c(=O)oc2c1
InChIInChI=1S/C53H60N6O4S2/c1-5-56(6-2)42-24-20-38-34-40(52(60)62-46(38)36-42)22-26-50-58(44-16-10-12-18-48(44)64-50)32-30-54-28-14-9-15-29-55-31-33-59-45-17-11-13-19-49(45)65-51(59)27-23-41-35-39-21-25-43(57(7-3)8-4)37-47(39)63-53(41)61/h10-13,16-27,34-37,54-55H,5-9,14-15,28-33H2,1-4H3/q+2
InChIKeyNOBWDSHFPWVKKK-UHFFFAOYSA-N
XLogP9.99
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.23
LogP ≤ 59.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7-(diethylamino)-3-[(E)-2-[3-[2-[5-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethylamino]pentylamino]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]chromen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-3-[(E)-2-[3-[2-[5-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethylamino]pentylamino]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]chromen-2-one?
The IUPAC name of 7-(diethylamino)-3-[(E)-2-[3-[2-[5-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethylamino]pentylamino]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]chromen-2-one (CID 129141805) is 7-(diethylamino)-3-[(E)-2-[3-[2-[5-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethylamino]pentylamino]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]chromen-2-one.
What is the SMILES notation for 7-(diethylamino)-3-[(E)-2-[3-[2-[5-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethylamino]pentylamino]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]chromen-2-one?
The canonical SMILES for 7-(diethylamino)-3-[(E)-2-[3-[2-[5-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethylamino]pentylamino]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]chromen-2-one is CCN(CC)c1ccc2cc(/C=C/c3sc4ccccc4[n+]3CCNCCCCCNCC[n+]3c(/C=C/c4cc5ccc(N(CC)CC)cc5oc4=O)sc4ccccc43)c(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-3-[(E)-2-[3-[2-[5-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethylamino]pentylamino]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]chromen-2-one?
The InChIKey is NOBWDSHFPWVKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H60N6O4S2/c1-5-56(6-2)42-24-20-38-34-40(52(60)62-46(38)36-42)22-26-50-58(44-16-10-12-18-48(44)64-50)32-30-54-28-14-9-15-29-55-31-33-59-45-17-11-13-19-49(45)65-51(59)27-23-41-35-39-21-25-43(57(7-3)8-4)37-47(39)63-53(41)61/h10-13,16-27,34-37,54-55H,5-9,14-15,28-33H2,1-4H3/q+2.
What are the key properties of 7-(diethylamino)-3-[(E)-2-[3-[2-[5-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethylamino]pentylamino]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]chromen-2-one?
7-(diethylamino)-3-[(E)-2-[3-[2-[5-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethylamino]pentylamino]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]chromen-2-one has a molecular weight of 909.23 g/mol, XLogP of 9.99, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-3-[(E)-2-[3-[2-[5-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethylamino]pentylamino]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]chromen-2-one is sourced from PubChem (CID 129141805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).