(1-carboxy-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-trimethylazanium

C13H11F17NO2+ — CID 87602018

IUPAC(1-carboxy-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-trimethylazanium
SMILESC[N+](C)(C)C(C(=O)O)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
InChIInChI=1S/C13H10F17NO2/c1-31(2,3)4(5(32)33)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h4H,1-3H3/p+1
InChIKeyXJKYFYQQYUULLQ-UHFFFAOYSA-O
MW536.20 g/mol
LogP5.16
Rot. Bonds9

About (1-carboxy-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-trimethylazanium

(1-carboxy-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-trimethylazanium (PubChem CID 87602018) has the molecular formula C13H11F17NO2+ and a molecular weight of 536.20 g/mol. Its IUPAC name is (1-carboxy-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-trimethylazanium.

Molecular Properties

Compound Name(1-carboxy-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-trimethylazanium
PubChem CID87602018
Molecular FormulaC13H11F17NO2+
Molecular Weight536.20 g/mol
Exact Mass536.05
IUPAC Name(1-carboxy-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-trimethylazanium
SMILESC[N+](C)(C)C(C(=O)O)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
InChIInChI=1S/C13H10F17NO2/c1-31(2,3)4(5(32)33)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h4H,1-3H3/p+1
InChIKeyXJKYFYQQYUULLQ-UHFFFAOYSA-O
XLogP5.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.20
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)propanedioic acid
CID 21282521
acetic acid;3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecan-2-ol
CID 175586310
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-methyldecanamide
CID 174838828
carboxymethyl-(2,3,3,4,4,5,5,6,6,6-decafluorohexyl)-dimethylazanium
CID 165364686
3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododecanoic acid
CID 139595127
2-ethoxycarbonyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-methylundecanoic acid
CID 88657742
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosan-2-yl 2-methylprop-2-enoate
CID 87776584
4,4,5,5,6,6,7,7,7-nonafluoro-3-methyl-2-methylideneheptanoic acid
CID 118871733
3-amino-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoic acid
CID 10575809
3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-2-methylidenedecanoic acid
CID 87141883
3,4,4,5,5,6,6,7,7,7-decafluoroheptanoic acid
CID 163324510
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontafluoro(1,2-13C2)hexadecanoic acid
CID 165363579

Frequently Asked Questions

What is the IUPAC name of (1-carboxy-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-trimethylazanium?
The IUPAC name of (1-carboxy-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-trimethylazanium (CID 87602018) is (1-carboxy-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-trimethylazanium.
What is the SMILES notation for (1-carboxy-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-trimethylazanium?
The canonical SMILES for (1-carboxy-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-trimethylazanium is C[N+](C)(C)C(C(=O)O)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-carboxy-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-trimethylazanium?
The InChIKey is XJKYFYQQYUULLQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H10F17NO2/c1-31(2,3)4(5(32)33)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h4H,1-3H3/p+1.
What are the key properties of (1-carboxy-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-trimethylazanium?
(1-carboxy-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-trimethylazanium has a molecular weight of 536.20 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carboxy-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-trimethylazanium is sourced from PubChem (CID 87602018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).