1,3-bis[(E)-6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-4-enoxy]propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate

C34H34F34NO6P — CID 177464075

About 1,3-bis[(E)-6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-4-enoxy]propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate

1,3-bis[(E)-6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-4-enoxy]propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 177464075) has the molecular formula C34H34F34NO6P and a molecular weight of 1229.55 g/mol. Its IUPAC name is 1,3-bis[(E)-6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-4-enoxy]propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: 1,3-bis[(E)-6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-4-enoxy]propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 177464075
• Molecular Formula: C34H34F34NO6P
• Molecular Weight: 1229.55 g/mol
• Exact Mass: 1229.16
• IUPAC Name: 1,3-bis[(E)-6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-4-enoxy]propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: C[N+](C)(C)CCOP(=O)([O-])OC(COCCC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COCCC/C=C/C(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/C34H34F34NO6P/c1-69(2,3)12-15-74-76(70,71)75-18(16-72-13-8-4-6-10-19(35,36)21(39,40)23(43,44)25(47,48)27(51,52)29(55,56)31(59,60)33(63,64)65)17-73-14-9-5-7-11-20(37,38)22(41,42)24(45,46)26(49,50)28(53,54)30(57,58)32(61,62)34(66,67)68/h6-7,10-11,18H,4-5,8-9,12-17H2,1-3H3/b10-6+,11-7+
• InChIKey: JNJGZLFLURIKEX-JMQWPVDRSA-N
• XLogP: 13.29
• TPSA: 77.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 32
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1229.55
LogP ≤ 5	13.29
H-Bond Donors ≤ 5	0
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(E)-6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-4-enoxy]propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of 1,3-bis[(E)-6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-4-enoxy]propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate (CID 177464075) is 1,3-bis[(E)-6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-4-enoxy]propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for 1,3-bis[(E)-6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-4-enoxy]propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for 1,3-bis[(E)-6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-4-enoxy]propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate is C[N+](C)(C)CCOP(=O)([O-])OC(COCCC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COCCC/C=C/C(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 1,3-bis[(E)-6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-4-enoxy]propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is JNJGZLFLURIKEX-JMQWPVDRSA-N. The full InChI is InChI=1S/C34H34F34NO6P/c1-69(2,3)12-15-74-76(70,71)75-18(16-72-13-8-4-6-10-19(35,36)21(39,40)23(43,44)25(47,48)27(51,52)29(55,56)31(59,60)33(63,64)65)17-73-14-9-5-7-11-20(37,38)22(41,42)24(45,46)26(49,50)28(53,54)30(57,58)32(61,62)34(66,67)68/h6-7,10-11,18H,4-5,8-9,12-17H2,1-3H3/b10-6+,11-7+.

What are the key properties of 1,3-bis[(E)-6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-4-enoxy]propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate?

1,3-bis[(E)-6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-4-enoxy]propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1229.55 g/mol, XLogP of 13.29, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[(E)-6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-4-enoxy]propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 177464075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).