[(Z)-N-carbonobromidimidoyl-C-[5-ethyl-4-[3-[3-(2-methoxycarbonylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]carbonimidoyl]sulfanium

C37H40BrN2O6S+ — CID 142063778

About [(Z)-N-carbonobromidimidoyl-C-[5-ethyl-4-[3-[3-(2-methoxycarbonylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]carbonimidoyl]sulfanium

[(Z)-N-carbonobromidimidoyl-C-[5-ethyl-4-[3-[3-(2-methoxycarbonylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]carbonimidoyl]sulfanium (PubChem CID 142063778) has the molecular formula C37H40BrN2O6S+ and a molecular weight of 720.71 g/mol. Its IUPAC name is [(Z)-N-carbonobromidimidoyl-C-[5-ethyl-4-[3-[3-(2-methoxycarbonylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]carbonimidoyl]sulfanium.

Molecular Properties

• Compound Name: [(Z)-N-carbonobromidimidoyl-C-[5-ethyl-4-[3-[3-(2-methoxycarbonylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]carbonimidoyl]sulfanium
• PubChem CID: 142063778
• Molecular Formula: C37H40BrN2O6S+
• Molecular Weight: 720.71 g/mol
• Exact Mass: 719.18
• IUPAC Name: [(Z)-N-carbonobromidimidoyl-C-[5-ethyl-4-[3-[3-(2-methoxycarbonylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]carbonimidoyl]sulfanium
• SMILES: [H]/N=C(Br)/N=C(\[SH2+])c1cc(CC)c(OCCCOc2cccc(Oc3ccccc3C(=O)OC)c2CCC)cc1OCc1ccccc1
• InChI: InChI=1S/C37H39BrN2O6S/c1-4-13-27-30(18-11-19-31(27)46-32-17-10-9-16-28(32)36(41)42-3)43-20-12-21-44-33-23-34(45-24-25-14-7-6-8-15-25)29(22-26(33)5-2)35(47)40-37(38)39/h6-11,14-19,22-23H,4-5,12-13,20-21,24H2,1-3H3,(H2,39,40,47)/p+1
• InChIKey: VGXFFXOCMIUDPD-UHFFFAOYSA-O
• XLogP: 8.30
• TPSA: 99.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.71
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-N-carbonobromidimidoyl-C-[5-ethyl-4-[3-[3-(2-methoxycarbonylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]carbonimidoyl]sulfanium?

The IUPAC name of [(Z)-N-carbonobromidimidoyl-C-[5-ethyl-4-[3-[3-(2-methoxycarbonylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]carbonimidoyl]sulfanium (CID 142063778) is [(Z)-N-carbonobromidimidoyl-C-[5-ethyl-4-[3-[3-(2-methoxycarbonylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]carbonimidoyl]sulfanium.

What is the SMILES notation for [(Z)-N-carbonobromidimidoyl-C-[5-ethyl-4-[3-[3-(2-methoxycarbonylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]carbonimidoyl]sulfanium?

The canonical SMILES for [(Z)-N-carbonobromidimidoyl-C-[5-ethyl-4-[3-[3-(2-methoxycarbonylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]carbonimidoyl]sulfanium is [H]/N=C(Br)/N=C(\[SH2+])c1cc(CC)c(OCCCOc2cccc(Oc3ccccc3C(=O)OC)c2CCC)cc1OCc1ccccc1.

What is the InChIKey of [(Z)-N-carbonobromidimidoyl-C-[5-ethyl-4-[3-[3-(2-methoxycarbonylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]carbonimidoyl]sulfanium?

The InChIKey is VGXFFXOCMIUDPD-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H39BrN2O6S/c1-4-13-27-30(18-11-19-31(27)46-32-17-10-9-16-28(32)36(41)42-3)43-20-12-21-44-33-23-34(45-24-25-14-7-6-8-15-25)29(22-26(33)5-2)35(47)40-37(38)39/h6-11,14-19,22-23H,4-5,12-13,20-21,24H2,1-3H3,(H2,39,40,47)/p+1.

What are the key properties of [(Z)-N-carbonobromidimidoyl-C-[5-ethyl-4-[3-[3-(2-methoxycarbonylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]carbonimidoyl]sulfanium?

[(Z)-N-carbonobromidimidoyl-C-[5-ethyl-4-[3-[3-(2-methoxycarbonylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]carbonimidoyl]sulfanium has a molecular weight of 720.71 g/mol, XLogP of 8.30, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-N-carbonobromidimidoyl-C-[5-ethyl-4-[3-[3-(2-methoxycarbonylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]carbonimidoyl]sulfanium is sourced from PubChem (CID 142063778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).