2-[3-[benzyl(ethenyl)amino]-6-[benzyl-[2-(methylcarbamoyloxy)ethyl]azaniumylidene]xanthen-9-yl]benzoate;octadecylcarbamic acid

C59H74N4O7 — CID 90854592

About 2-[3-[benzyl(ethenyl)amino]-6-[benzyl-[2-(methylcarbamoyloxy)ethyl]azaniumylidene]xanthen-9-yl]benzoate;octadecylcarbamic acid

2-[3-[benzyl(ethenyl)amino]-6-[benzyl-[2-(methylcarbamoyloxy)ethyl]azaniumylidene]xanthen-9-yl]benzoate;octadecylcarbamic acid (PubChem CID 90854592) has the molecular formula C59H74N4O7 and a molecular weight of 951.26 g/mol. Its IUPAC name is 2-[3-[benzyl(ethenyl)amino]-6-[benzyl-[2-(methylcarbamoyloxy)ethyl]azaniumylidene]xanthen-9-yl]benzoate;octadecylcarbamic acid.

Molecular Properties

• Compound Name: 2-[3-[benzyl(ethenyl)amino]-6-[benzyl-[2-(methylcarbamoyloxy)ethyl]azaniumylidene]xanthen-9-yl]benzoate;octadecylcarbamic acid
• PubChem CID: 90854592
• Molecular Formula: C59H74N4O7
• Molecular Weight: 951.26 g/mol
• Exact Mass: 950.56
• IUPAC Name: 2-[3-[benzyl(ethenyl)amino]-6-[benzyl-[2-(methylcarbamoyloxy)ethyl]azaniumylidene]xanthen-9-yl]benzoate;octadecylcarbamic acid
• SMILES: C=CN(Cc1ccccc1)c1ccc2c(-c3ccccc3C(=O)[O-])c3cc/c(=[N+](\CCOC(=O)NC)Cc4ccccc4)cc-3oc2c1.CCCCCCCCCCCCCCCCCCNC(=O)O
• InChI: InChI=1S/C40H35N3O5.C19H39NO2/c1-3-42(26-28-12-6-4-7-13-28)30-18-20-34-36(24-30)48-37-25-31(19-21-35(37)38(34)32-16-10-11-17-33(32)39(44)45)43(22-23-47-40(46)41-2)27-29-14-8-5-9-15-29;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19(21)22/h3-21,24-25H,1,22-23,26-27H2,2H3,(H-,41,44,45,46);20H,2-18H2,1H3,(H,21,22)
• InChIKey: FXFXZFQKHASUII-UHFFFAOYSA-N
• XLogP: 12.56
• TPSA: 147.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 28
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.26
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[benzyl(ethenyl)amino]-6-[benzyl-[2-(methylcarbamoyloxy)ethyl]azaniumylidene]xanthen-9-yl]benzoate;octadecylcarbamic acid?

The IUPAC name of 2-[3-[benzyl(ethenyl)amino]-6-[benzyl-[2-(methylcarbamoyloxy)ethyl]azaniumylidene]xanthen-9-yl]benzoate;octadecylcarbamic acid (CID 90854592) is 2-[3-[benzyl(ethenyl)amino]-6-[benzyl-[2-(methylcarbamoyloxy)ethyl]azaniumylidene]xanthen-9-yl]benzoate;octadecylcarbamic acid.

What is the SMILES notation for 2-[3-[benzyl(ethenyl)amino]-6-[benzyl-[2-(methylcarbamoyloxy)ethyl]azaniumylidene]xanthen-9-yl]benzoate;octadecylcarbamic acid?

The canonical SMILES for 2-[3-[benzyl(ethenyl)amino]-6-[benzyl-[2-(methylcarbamoyloxy)ethyl]azaniumylidene]xanthen-9-yl]benzoate;octadecylcarbamic acid is C=CN(Cc1ccccc1)c1ccc2c(-c3ccccc3C(=O)[O-])c3cc/c(=[N+](\CCOC(=O)NC)Cc4ccccc4)cc-3oc2c1.CCCCCCCCCCCCCCCCCCNC(=O)O.

What is the InChIKey of 2-[3-[benzyl(ethenyl)amino]-6-[benzyl-[2-(methylcarbamoyloxy)ethyl]azaniumylidene]xanthen-9-yl]benzoate;octadecylcarbamic acid?

The InChIKey is FXFXZFQKHASUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35N3O5.C19H39NO2/c1-3-42(26-28-12-6-4-7-13-28)30-18-20-34-36(24-30)48-37-25-31(19-21-35(37)38(34)32-16-10-11-17-33(32)39(44)45)43(22-23-47-40(46)41-2)27-29-14-8-5-9-15-29;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19(21)22/h3-21,24-25H,1,22-23,26-27H2,2H3,(H-,41,44,45,46);20H,2-18H2,1H3,(H,21,22).

What are the key properties of 2-[3-[benzyl(ethenyl)amino]-6-[benzyl-[2-(methylcarbamoyloxy)ethyl]azaniumylidene]xanthen-9-yl]benzoate;octadecylcarbamic acid?

2-[3-[benzyl(ethenyl)amino]-6-[benzyl-[2-(methylcarbamoyloxy)ethyl]azaniumylidene]xanthen-9-yl]benzoate;octadecylcarbamic acid has a molecular weight of 951.26 g/mol, XLogP of 12.56, 28 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[benzyl(ethenyl)amino]-6-[benzyl-[2-(methylcarbamoyloxy)ethyl]azaniumylidene]xanthen-9-yl]benzoate;octadecylcarbamic acid is sourced from PubChem (CID 90854592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).