3-[6-acetyl-2-[(E,3Z)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonate

C38H35N5O5S2 — CID 136568738

About 3-[6-acetyl-2-[(E,3Z)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonate

3-[6-acetyl-2-[(E,3Z)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 136568738) has the molecular formula C38H35N5O5S2 and a molecular weight of 705.86 g/mol. Its IUPAC name is 3-[6-acetyl-2-[(E,3Z)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[6-acetyl-2-[(E,3Z)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonate
• PubChem CID: 136568738
• Molecular Formula: C38H35N5O5S2
• Molecular Weight: 705.86 g/mol
• Exact Mass: 705.21
• IUPAC Name: 3-[6-acetyl-2-[(E,3Z)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonate
• SMILES: CCN1/C(=C\C=C\c2n(-c3ccccc3)c3ccc(C(C)=O)cc3[n+]2CCCS(=O)(=O)[O-])N(C)c2cc(Oc3nc4ccccc4s3)ccc21
• InChI: InChI=1S/C38H35N5O5S2/c1-4-41-31-21-19-29(48-38-39-30-14-8-9-15-35(30)49-38)25-33(31)40(3)36(41)16-10-17-37-42(22-11-23-50(45,46)47)34-24-27(26(2)44)18-20-32(34)43(37)28-12-6-5-7-13-28/h5-10,12-21,24-25H,4,11,22-23H2,1-3H3
• InChIKey: QWWQRTKYSJUMCL-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 111.68 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.86
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-acetyl-2-[(E,3Z)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[6-acetyl-2-[(E,3Z)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonate (CID 136568738) is 3-[6-acetyl-2-[(E,3Z)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[6-acetyl-2-[(E,3Z)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[6-acetyl-2-[(E,3Z)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonate is CCN1/C(=C\C=C\c2n(-c3ccccc3)c3ccc(C(C)=O)cc3[n+]2CCCS(=O)(=O)[O-])N(C)c2cc(Oc3nc4ccccc4s3)ccc21.

What is the InChIKey of 3-[6-acetyl-2-[(E,3Z)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonate?

The InChIKey is QWWQRTKYSJUMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N5O5S2/c1-4-41-31-21-19-29(48-38-39-30-14-8-9-15-35(30)49-38)25-33(31)40(3)36(41)16-10-17-37-42(22-11-23-50(45,46)47)34-24-27(26(2)44)18-20-32(34)43(37)28-12-6-5-7-13-28/h5-10,12-21,24-25H,4,11,22-23H2,1-3H3.

What are the key properties of 3-[6-acetyl-2-[(E,3Z)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonate?

3-[6-acetyl-2-[(E,3Z)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 705.86 g/mol, XLogP of 7.29, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-acetyl-2-[(E,3Z)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 136568738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).