4-[2-[2-[3-(4-chloro-2-nitrophenyl)propoxy]ethoxy]ethylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate

C40H45ClN4O7Si — CID 160918550

About 4-[2-[2-[3-(4-chloro-2-nitrophenyl)propoxy]ethoxy]ethylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate

4-[2-[2-[3-(4-chloro-2-nitrophenyl)propoxy]ethoxy]ethylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate (PubChem CID 160918550) has the molecular formula C40H45ClN4O7Si and a molecular weight of 757.36 g/mol. Its IUPAC name is 4-[2-[2-[3-(4-chloro-2-nitrophenyl)propoxy]ethoxy]ethylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate.

Molecular Properties

• Compound Name: 4-[2-[2-[3-(4-chloro-2-nitrophenyl)propoxy]ethoxy]ethylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate
• PubChem CID: 160918550
• Molecular Formula: C40H45ClN4O7Si
• Molecular Weight: 757.36 g/mol
• Exact Mass: 756.27
• IUPAC Name: 4-[2-[2-[3-(4-chloro-2-nitrophenyl)propoxy]ethoxy]ethylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate
• SMILES: CN(C)c1ccc2c(c1)[Si](C)(C)C1=CC(=[N+](C)C)C=CC1=C2c1cc(C(=O)NCCOCCOCCCc2ccc(Cl)cc2[N+](=O)[O-])ccc1C(=O)[O-]
• InChI: InChI=1S/C40H45ClN4O7Si/c1-43(2)29-12-15-32-36(24-29)53(5,6)37-25-30(44(3)4)13-16-33(37)38(32)34-22-27(10-14-31(34)40(47)48)39(46)42-17-19-52-21-20-51-18-7-8-26-9-11-28(41)23-35(26)45(49)50/h9-16,22-25H,7-8,17-21H2,1-6H3,(H-,42,46,47,48)
• InChIKey: SRSNHNPGUULRKZ-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 137.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	757.36
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[3-(4-chloro-2-nitrophenyl)propoxy]ethoxy]ethylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate?

The IUPAC name of 4-[2-[2-[3-(4-chloro-2-nitrophenyl)propoxy]ethoxy]ethylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate (CID 160918550) is 4-[2-[2-[3-(4-chloro-2-nitrophenyl)propoxy]ethoxy]ethylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate.

What is the SMILES notation for 4-[2-[2-[3-(4-chloro-2-nitrophenyl)propoxy]ethoxy]ethylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate?

The canonical SMILES for 4-[2-[2-[3-(4-chloro-2-nitrophenyl)propoxy]ethoxy]ethylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate is CN(C)c1ccc2c(c1)[Si](C)(C)C1=CC(=[N+](C)C)C=CC1=C2c1cc(C(=O)NCCOCCOCCCc2ccc(Cl)cc2[N+](=O)[O-])ccc1C(=O)[O-].

What is the InChIKey of 4-[2-[2-[3-(4-chloro-2-nitrophenyl)propoxy]ethoxy]ethylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate?

The InChIKey is SRSNHNPGUULRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45ClN4O7Si/c1-43(2)29-12-15-32-36(24-29)53(5,6)37-25-30(44(3)4)13-16-33(37)38(32)34-22-27(10-14-31(34)40(47)48)39(46)42-17-19-52-21-20-51-18-7-8-26-9-11-28(41)23-35(26)45(49)50/h9-16,22-25H,7-8,17-21H2,1-6H3,(H-,42,46,47,48).

What are the key properties of 4-[2-[2-[3-(4-chloro-2-nitrophenyl)propoxy]ethoxy]ethylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate?

4-[2-[2-[3-(4-chloro-2-nitrophenyl)propoxy]ethoxy]ethylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate has a molecular weight of 757.36 g/mol, XLogP of 4.55, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[3-(4-chloro-2-nitrophenyl)propoxy]ethoxy]ethylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate is sourced from PubChem (CID 160918550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).