6-[2-[(E)-[7-[(Z)-[3-(6-hydroperoxyhexyl)-1,3-benzothiazol-2-ylidene]methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanoic acid

C38H45N2O4S2+ — CID 59907421

About 6-[2-[(E)-[7-[(Z)-[3-(6-hydroperoxyhexyl)-1,3-benzothiazol-2-ylidene]methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanoic acid

6-[2-[(E)-[7-[(Z)-[3-(6-hydroperoxyhexyl)-1,3-benzothiazol-2-ylidene]methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanoic acid (PubChem CID 59907421) has the molecular formula C38H45N2O4S2+ and a molecular weight of 657.92 g/mol. Its IUPAC name is 6-[2-[(E)-[7-[(Z)-[3-(6-hydroperoxyhexyl)-1,3-benzothiazol-2-ylidene]methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[(E)-[7-[(Z)-[3-(6-hydroperoxyhexyl)-1,3-benzothiazol-2-ylidene]methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanoic acid
• PubChem CID: 59907421
• Molecular Formula: C38H45N2O4S2+
• Molecular Weight: 657.92 g/mol
• Exact Mass: 657.28
• IUPAC Name: 6-[2-[(E)-[7-[(Z)-[3-(6-hydroperoxyhexyl)-1,3-benzothiazol-2-ylidene]methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanoic acid
• SMILES: O=C(O)CCCCC[n+]1c(/C=C2/C=C3C=C(/C=C4\Sc5ccccc5N4CCCCCCOO)CCC3CC2)sc2ccccc21
• InChI: InChI=1S/C38H44N2O4S2/c41-38(42)16-4-3-10-22-40-33-13-6-8-15-35(33)46-37(40)27-29-18-20-30-19-17-28(24-31(30)25-29)26-36-39(21-9-1-2-11-23-44-43)32-12-5-7-14-34(32)45-36/h5-8,12-15,24-27,30H,1-4,9-11,16-23H2,(H-,41,42,43)/p+1
• InChIKey: KCPRGZPRCHAUPS-UHFFFAOYSA-O
• XLogP: 9.78
• TPSA: 73.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.92
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(E)-[7-[(Z)-[3-(6-hydroperoxyhexyl)-1,3-benzothiazol-2-ylidene]methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanoic acid?

The IUPAC name of 6-[2-[(E)-[7-[(Z)-[3-(6-hydroperoxyhexyl)-1,3-benzothiazol-2-ylidene]methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanoic acid (CID 59907421) is 6-[2-[(E)-[7-[(Z)-[3-(6-hydroperoxyhexyl)-1,3-benzothiazol-2-ylidene]methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[(E)-[7-[(Z)-[3-(6-hydroperoxyhexyl)-1,3-benzothiazol-2-ylidene]methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanoic acid?

The canonical SMILES for 6-[2-[(E)-[7-[(Z)-[3-(6-hydroperoxyhexyl)-1,3-benzothiazol-2-ylidene]methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanoic acid is O=C(O)CCCCC[n+]1c(/C=C2/C=C3C=C(/C=C4\Sc5ccccc5N4CCCCCCOO)CCC3CC2)sc2ccccc21.

What is the InChIKey of 6-[2-[(E)-[7-[(Z)-[3-(6-hydroperoxyhexyl)-1,3-benzothiazol-2-ylidene]methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanoic acid?

The InChIKey is KCPRGZPRCHAUPS-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H44N2O4S2/c41-38(42)16-4-3-10-22-40-33-13-6-8-15-35(33)46-37(40)27-29-18-20-30-19-17-28(24-31(30)25-29)26-36-39(21-9-1-2-11-23-44-43)32-12-5-7-14-34(32)45-36/h5-8,12-15,24-27,30H,1-4,9-11,16-23H2,(H-,41,42,43)/p+1.

What are the key properties of 6-[2-[(E)-[7-[(Z)-[3-(6-hydroperoxyhexyl)-1,3-benzothiazol-2-ylidene]methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanoic acid?

6-[2-[(E)-[7-[(Z)-[3-(6-hydroperoxyhexyl)-1,3-benzothiazol-2-ylidene]methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanoic acid has a molecular weight of 657.92 g/mol, XLogP of 9.78, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(E)-[7-[(Z)-[3-(6-hydroperoxyhexyl)-1,3-benzothiazol-2-ylidene]methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanoic acid is sourced from PubChem (CID 59907421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).