octadec-9-enyl N-[2-methyl-5-[2-[methyl-[1,1,2,2,3,3,4,4,5,5,6,7,7,7-tetradecafluoro-6-(trifluoromethyl)heptyl]sulfonylamino]ethoxycarbonylamino]phenyl]carbamate

C38H50F17N3O6S — CID 74935274

About octadec-9-enyl N-[2-methyl-5-[2-[methyl-[1,1,2,2,3,3,4,4,5,5,6,7,7,7-tetradecafluoro-6-(trifluoromethyl)heptyl]sulfonylamino]ethoxycarbonylamino]phenyl]carbamate

octadec-9-enyl N-[2-methyl-5-[2-[methyl-[1,1,2,2,3,3,4,4,5,5,6,7,7,7-tetradecafluoro-6-(trifluoromethyl)heptyl]sulfonylamino]ethoxycarbonylamino]phenyl]carbamate (PubChem CID 74935274) has the molecular formula C38H50F17N3O6S and a molecular weight of 999.87 g/mol. Its IUPAC name is octadec-9-enyl N-[2-methyl-5-[2-[methyl-[1,1,2,2,3,3,4,4,5,5,6,7,7,7-tetradecafluoro-6-(trifluoromethyl)heptyl]sulfonylamino]ethoxycarbonylamino]phenyl]carbamate.

Molecular Properties

• Compound Name: octadec-9-enyl N-[2-methyl-5-[2-[methyl-[1,1,2,2,3,3,4,4,5,5,6,7,7,7-tetradecafluoro-6-(trifluoromethyl)heptyl]sulfonylamino]ethoxycarbonylamino]phenyl]carbamate
• PubChem CID: 74935274
• Molecular Formula: C38H50F17N3O6S
• Molecular Weight: 999.87 g/mol
• Exact Mass: 999.31
• IUPAC Name: octadec-9-enyl N-[2-methyl-5-[2-[methyl-[1,1,2,2,3,3,4,4,5,5,6,7,7,7-tetradecafluoro-6-(trifluoromethyl)heptyl]sulfonylamino]ethoxycarbonylamino]phenyl]carbamate
• SMILES: CCCCCCCCC=CCCCCCCCCOC(=O)Nc1cc(NC(=O)OCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)ccc1C
• InChI: InChI=1S/C38H50F17N3O6S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-63-30(60)57-28-25-27(21-20-26(28)2)56-29(59)64-24-22-58(3)65(61,62)38(54,55)35(46,47)34(44,45)33(42,43)32(40,41)31(39,36(48,49)50)37(51,52)53/h11-12,20-21,25H,4-10,13-19,22-24H2,1-3H3,(H,56,59)(H,57,60)
• InChIKey: VPUBPEWSNIAMAS-UHFFFAOYSA-N
• XLogP: 13.36
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 28
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.87
LogP ≤ 5	13.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of octadec-9-enyl N-[2-methyl-5-[2-[methyl-[1,1,2,2,3,3,4,4,5,5,6,7,7,7-tetradecafluoro-6-(trifluoromethyl)heptyl]sulfonylamino]ethoxycarbonylamino]phenyl]carbamate?

The IUPAC name of octadec-9-enyl N-[2-methyl-5-[2-[methyl-[1,1,2,2,3,3,4,4,5,5,6,7,7,7-tetradecafluoro-6-(trifluoromethyl)heptyl]sulfonylamino]ethoxycarbonylamino]phenyl]carbamate (CID 74935274) is octadec-9-enyl N-[2-methyl-5-[2-[methyl-[1,1,2,2,3,3,4,4,5,5,6,7,7,7-tetradecafluoro-6-(trifluoromethyl)heptyl]sulfonylamino]ethoxycarbonylamino]phenyl]carbamate.

What is the SMILES notation for octadec-9-enyl N-[2-methyl-5-[2-[methyl-[1,1,2,2,3,3,4,4,5,5,6,7,7,7-tetradecafluoro-6-(trifluoromethyl)heptyl]sulfonylamino]ethoxycarbonylamino]phenyl]carbamate?

The canonical SMILES for octadec-9-enyl N-[2-methyl-5-[2-[methyl-[1,1,2,2,3,3,4,4,5,5,6,7,7,7-tetradecafluoro-6-(trifluoromethyl)heptyl]sulfonylamino]ethoxycarbonylamino]phenyl]carbamate is CCCCCCCCC=CCCCCCCCCOC(=O)Nc1cc(NC(=O)OCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)ccc1C.

What is the InChIKey of octadec-9-enyl N-[2-methyl-5-[2-[methyl-[1,1,2,2,3,3,4,4,5,5,6,7,7,7-tetradecafluoro-6-(trifluoromethyl)heptyl]sulfonylamino]ethoxycarbonylamino]phenyl]carbamate?

The InChIKey is VPUBPEWSNIAMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50F17N3O6S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-63-30(60)57-28-25-27(21-20-26(28)2)56-29(59)64-24-22-58(3)65(61,62)38(54,55)35(46,47)34(44,45)33(42,43)32(40,41)31(39,36(48,49)50)37(51,52)53/h11-12,20-21,25H,4-10,13-19,22-24H2,1-3H3,(H,56,59)(H,57,60).

What are the key properties of octadec-9-enyl N-[2-methyl-5-[2-[methyl-[1,1,2,2,3,3,4,4,5,5,6,7,7,7-tetradecafluoro-6-(trifluoromethyl)heptyl]sulfonylamino]ethoxycarbonylamino]phenyl]carbamate?

octadec-9-enyl N-[2-methyl-5-[2-[methyl-[1,1,2,2,3,3,4,4,5,5,6,7,7,7-tetradecafluoro-6-(trifluoromethyl)heptyl]sulfonylamino]ethoxycarbonylamino]phenyl]carbamate has a molecular weight of 999.87 g/mol, XLogP of 13.36, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for octadec-9-enyl N-[2-methyl-5-[2-[methyl-[1,1,2,2,3,3,4,4,5,5,6,7,7,7-tetradecafluoro-6-(trifluoromethyl)heptyl]sulfonylamino]ethoxycarbonylamino]phenyl]carbamate is sourced from PubChem (CID 74935274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).