CID 164677407

C17H22F17N2P — CID 164677407

IUPAC—
SMILESCCCC[N+]1(C)CCCC1.N#CC[P-](F)(F)(C(F)(F)C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H20N.C8H2F17NP/c1-3-4-7-10(2)8-5-6-9-10;9-3(10,11)6(18,19)27(24,25,2-1-26,7(20,21)4(12,13)14)8(22,23)5(15,16)17/h3-9H2,1-2H3;2H2/q+1;-1
InChIKeyNXINMFZWULVNFF-UHFFFAOYSA-N
MW608.32 g/mol
LogP8.86
Rot. Bonds7

About CID 164677407

CID 164677407 (PubChem CID 164677407) has the molecular formula C17H22F17N2P and a molecular weight of 608.32 g/mol.

Molecular Properties

Compound NameCID 164677407
PubChem CID164677407
Molecular FormulaC17H22F17N2P
Molecular Weight608.32 g/mol
Exact Mass608.12
IUPAC Name—
SMILESCCCC[N+]1(C)CCCC1.N#CC[P-](F)(F)(C(F)(F)C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H20N.C8H2F17NP/c1-3-4-7-10(2)8-5-6-9-10;9-3(10,11)6(18,19)27(24,25,2-1-26,7(20,21)4(12,13)14)8(22,23)5(15,16)17/h3-9H2,1-2H3;2H2/q+1;-1
InChIKeyNXINMFZWULVNFF-UHFFFAOYSA-N
XLogP8.86
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.32
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 164677407?
The IUPAC name of CID 164677407 (CID 164677407) is not available.
What is the SMILES notation for CID 164677407?
The canonical SMILES for CID 164677407 is CCCC[N+]1(C)CCCC1.N#CC[P-](F)(F)(C(F)(F)C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of CID 164677407?
The InChIKey is NXINMFZWULVNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N.C8H2F17NP/c1-3-4-7-10(2)8-5-6-9-10;9-3(10,11)6(18,19)27(24,25,2-1-26,7(20,21)4(12,13)14)8(22,23)5(15,16)17/h3-9H2,1-2H3;2H2/q+1;-1.
What are the key properties of CID 164677407?
CID 164677407 has a molecular weight of 608.32 g/mol, XLogP of 8.86, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164677407 is sourced from PubChem (CID 164677407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).