2-[(E,3E)-3-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium

C25H31N2S+ — CID 58160827

About 2-[(E,3E)-3-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium

2-[(E,3E)-3-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium (PubChem CID 58160827) has the molecular formula C25H31N2S+ and a molecular weight of 391.60 g/mol. Its IUPAC name is 2-[(E,3E)-3-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium.

Molecular Properties

• Compound Name: 2-[(E,3E)-3-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium
• PubChem CID: 58160827
• Molecular Formula: C25H31N2S+
• Molecular Weight: 391.60 g/mol
• Exact Mass: 391.22
• IUPAC Name: 2-[(E,3E)-3-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium
• SMILES: CCCN1/C(=C/C=C/C2=[N+](CC)CCS2)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C25H31N2S/c1-5-16-27-21-15-14-19-10-7-8-11-20(19)24(21)25(3,4)22(27)12-9-13-23-26(6-2)17-18-28-23/h7-15H,5-6,16-18H2,1-4H3/q+1
• InChIKey: JLYLZGRNLFMGAV-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 6.25 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.60
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E,3E)-3-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium?

The IUPAC name of 2-[(E,3E)-3-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium (CID 58160827) is 2-[(E,3E)-3-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium.

What is the SMILES notation for 2-[(E,3E)-3-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium?

The canonical SMILES for 2-[(E,3E)-3-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium is CCCN1/C(=C/C=C/C2=[N+](CC)CCS2)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of 2-[(E,3E)-3-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium?

The InChIKey is JLYLZGRNLFMGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N2S/c1-5-16-27-21-15-14-19-10-7-8-11-20(19)24(21)25(3,4)22(27)12-9-13-23-26(6-2)17-18-28-23/h7-15H,5-6,16-18H2,1-4H3/q+1.

What are the key properties of 2-[(E,3E)-3-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium?

2-[(E,3E)-3-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium has a molecular weight of 391.60 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E,3E)-3-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium is sourced from PubChem (CID 58160827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).