2-[2,3-bis(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)propoxy-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium

C46H63F34NO6P+ — CID 100952760

About 2-[2,3-bis(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)propoxy-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium

2-[2,3-bis(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)propoxy-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium (PubChem CID 100952760) has the molecular formula C46H63F34NO6P+ and a molecular weight of 1402.92 g/mol. Its IUPAC name is 2-[2,3-bis(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)propoxy-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[2,3-bis(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)propoxy-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium
• PubChem CID: 100952760
• Molecular Formula: C46H63F34NO6P+
• Molecular Weight: 1402.92 g/mol
• Exact Mass: 1402.38
• IUPAC Name: 2-[2,3-bis(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)propoxy-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium
• SMILES: C[N+](C)(C)CCO[P+]([O-])(O)OCC(COCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C46H62F34NO6P/c1-81(2,3)24-27-86-88(82,83)87-29-30(85-26-21-17-13-9-5-7-11-15-19-23-32(49,50)34(53,54)36(57,58)38(61,62)40(65,66)42(69,70)44(73,74)46(78,79)80)28-84-25-20-16-12-8-4-6-10-14-18-22-31(47,48)33(51,52)35(55,56)37(59,60)39(63,64)41(67,68)43(71,72)45(75,76)77/h30H,4-29H2,1-3H3/p+1
• InChIKey: UELZCDBOIOACOE-UHFFFAOYSA-O
• XLogP: 17.98
• TPSA: 80.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1402.92
LogP ≤ 5	17.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)propoxy-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[2,3-bis(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)propoxy-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium (CID 100952760) is 2-[2,3-bis(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)propoxy-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[2,3-bis(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)propoxy-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[2,3-bis(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)propoxy-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium is C[N+](C)(C)CCO[P+]([O-])(O)OCC(COCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 2-[2,3-bis(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)propoxy-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium?

The InChIKey is UELZCDBOIOACOE-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H62F34NO6P/c1-81(2,3)24-27-86-88(82,83)87-29-30(85-26-21-17-13-9-5-7-11-15-19-23-32(49,50)34(53,54)36(57,58)38(61,62)40(65,66)42(69,70)44(73,74)46(78,79)80)28-84-25-20-16-12-8-4-6-10-14-18-22-31(47,48)33(51,52)35(55,56)37(59,60)39(63,64)41(67,68)43(71,72)45(75,76)77/h30H,4-29H2,1-3H3/p+1.

What are the key properties of 2-[2,3-bis(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)propoxy-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium?

2-[2,3-bis(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)propoxy-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium has a molecular weight of 1402.92 g/mol, XLogP of 17.98, 46 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-bis(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)propoxy-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 100952760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).