3-[5-chloro-3-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propyl-triethylazanium perchlorate

C34H43Cl2N4O5+ — CID 158450958

About 3-[5-chloro-3-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propyl-triethylazanium perchlorate

3-[5-chloro-3-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propyl-triethylazanium perchlorate (PubChem CID 158450958) has the molecular formula C34H43Cl2N4O5+ and a molecular weight of 658.65 g/mol. Its IUPAC name is 3-[5-chloro-3-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propyl-triethylazanium perchlorate.

Molecular Properties

• Compound Name: 3-[5-chloro-3-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propyl-triethylazanium perchlorate
• PubChem CID: 158450958
• Molecular Formula: C34H43Cl2N4O5+
• Molecular Weight: 658.65 g/mol
• Exact Mass: 657.26
• IUPAC Name: 3-[5-chloro-3-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propyl-triethylazanium perchlorate
• SMILES: CCN1C(=CC=Cc2oc3ccc4ccccc4c3[n+]2CC)N(CCC[N+](CC)(CC)CC)c2ccc(Cl)cc21.[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C34H43ClN4O.ClHO4/c1-6-36-30-25-27(35)20-21-29(30)38(23-14-24-39(8-3,9-4)10-5)32(36)17-13-18-33-37(7-2)34-28-16-12-11-15-26(28)19-22-31(34)40-33;2-1(3,4)5/h11-13,15-22,25H,6-10,14,23-24H2,1-5H3;(H,2,3,4,5)/q+2;/p-1
• InChIKey: HDYYXPFGKAKTQJ-UHFFFAOYSA-M
• XLogP: 3.26
• TPSA: 115.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.65
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-3-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propyl-triethylazanium perchlorate?

The IUPAC name of 3-[5-chloro-3-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propyl-triethylazanium perchlorate (CID 158450958) is 3-[5-chloro-3-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propyl-triethylazanium perchlorate.

What is the SMILES notation for 3-[5-chloro-3-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propyl-triethylazanium perchlorate?

The canonical SMILES for 3-[5-chloro-3-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propyl-triethylazanium perchlorate is CCN1C(=CC=Cc2oc3ccc4ccccc4c3[n+]2CC)N(CCC[N+](CC)(CC)CC)c2ccc(Cl)cc21.[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of 3-[5-chloro-3-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propyl-triethylazanium perchlorate?

The InChIKey is HDYYXPFGKAKTQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H43ClN4O.ClHO4/c1-6-36-30-25-27(35)20-21-29(30)38(23-14-24-39(8-3,9-4)10-5)32(36)17-13-18-33-37(7-2)34-28-16-12-11-15-26(28)19-22-31(34)40-33;2-1(3,4)5/h11-13,15-22,25H,6-10,14,23-24H2,1-5H3;(H,2,3,4,5)/q+2;/p-1.

What are the key properties of 3-[5-chloro-3-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propyl-triethylazanium perchlorate?

3-[5-chloro-3-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propyl-triethylazanium perchlorate has a molecular weight of 658.65 g/mol, XLogP of 3.26, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-3-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propyl-triethylazanium perchlorate is sourced from PubChem (CID 158450958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).