2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium

C27H26Cl2N3S+ — CID 177466797

About 2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium

2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium (PubChem CID 177466797) has the molecular formula C27H26Cl2N3S+ and a molecular weight of 495.50 g/mol. Its IUPAC name is 2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium.

Molecular Properties

• Compound Name: 2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium
• PubChem CID: 177466797
• Molecular Formula: C27H26Cl2N3S+
• Molecular Weight: 495.50 g/mol
• Exact Mass: 494.12
• IUPAC Name: 2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium
• SMILES: CCN1C(=C/C=C/c2sc3ccc4ccccc4c3[n+]2CC)N(CC)c2cc(Cl)c(Cl)cc21
• InChI: InChI=1S/C27H26Cl2N3S/c1-4-30-22-16-20(28)21(29)17-23(22)31(5-2)25(30)12-9-13-26-32(6-3)27-19-11-8-7-10-18(19)14-15-24(27)33-26/h7-17H,4-6H2,1-3H3/q+1
• InChIKey: RVMNMVNVALUAKG-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 10.36 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.50
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium?

The IUPAC name of 2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium (CID 177466797) is 2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium.

What is the SMILES notation for 2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium?

The canonical SMILES for 2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium is CCN1C(=C/C=C/c2sc3ccc4ccccc4c3[n+]2CC)N(CC)c2cc(Cl)c(Cl)cc21.

What is the InChIKey of 2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium?

The InChIKey is RVMNMVNVALUAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N3S/c1-4-30-22-16-20(28)21(29)17-23(22)31(5-2)25(30)12-9-13-26-32(6-3)27-19-11-8-7-10-18(19)14-15-24(27)33-26/h7-17H,4-6H2,1-3H3/q+1.

What are the key properties of 2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium?

2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium has a molecular weight of 495.50 g/mol, XLogP of 7.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium is sourced from PubChem (CID 177466797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).