(11-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroundecyl)-methyl-bis(prop-2-enyl)azanium

C18H19ClF16N+ — CID 11693332

IUPAC(11-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroundecyl)-methyl-bis(prop-2-enyl)azanium
SMILESC=CC[N+](C)(CC=C)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C18H19ClF16N/c1-4-8-36(3,9-5-2)10-6-7-11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(19,34)35/h4-5H,1-2,6-10H2,3H3/q+1
InChIKeyUIRPFVCOHBGXEE-UHFFFAOYSA-N
MW588.78 g/mol
LogP7.86
Rot. Bonds15

About (11-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroundecyl)-methyl-bis(prop-2-enyl)azanium

(11-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroundecyl)-methyl-bis(prop-2-enyl)azanium (PubChem CID 11693332) has the molecular formula C18H19ClF16N+ and a molecular weight of 588.78 g/mol. Its IUPAC name is (11-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroundecyl)-methyl-bis(prop-2-enyl)azanium.

Molecular Properties

Compound Name(11-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroundecyl)-methyl-bis(prop-2-enyl)azanium
PubChem CID11693332
Molecular FormulaC18H19ClF16N+
Molecular Weight588.78 g/mol
Exact Mass588.09
IUPAC Name(11-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroundecyl)-methyl-bis(prop-2-enyl)azanium
SMILESC=CC[N+](C)(CC=C)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C18H19ClF16N/c1-4-8-36(3,9-5-2)10-6-7-11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(19,34)35/h4-5H,1-2,6-10H2,3H3/q+1
InChIKeyUIRPFVCOHBGXEE-UHFFFAOYSA-N
XLogP7.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.78
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (11-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroundecyl)-methyl-bis(prop-2-enyl)azanium with MolForge

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Related Compounds

methyl-[4-[methyl-bis(prop-2-enyl)azaniumyl]butyl]-bis(prop-2-enyl)azanium dibromide
CID 174242463
hexadecyl-methyl-bis(prop-2-enyl)azanium
CID 639901
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroicos-1-ene
CID 89419210
2-chloropropan-2-yl-dimethyl-prop-2-enylazanium
CID 174955860
8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-heptadecafluoropentadec-1-ene
CID 88655212
3-carboxypropyl-methyl-bis(prop-2-enyl)azanium
CID 87275045
6,6,7,7,8,8,9,9,9-nonafluoronon-1-ene
CID 88655543
2-[dimethyl(octyl)azaniumyl]ethyl-dimethyl-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)azanium
CID 102409926
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorotetradec-13-en-1-ol
CID 121403327
carboxymethyl-dimethyl-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)azanium
CID 163324330
1,1,1,2,2,3,3,4,4,5,5,6,6,11,11,12,12,13,13,14,14,15,15,16,16,16-hexacosafluorohexadecane
CID 12596031
1,6-dichloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane
CID 2736851

Frequently Asked Questions

What is the IUPAC name of (11-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroundecyl)-methyl-bis(prop-2-enyl)azanium?
The IUPAC name of (11-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroundecyl)-methyl-bis(prop-2-enyl)azanium (CID 11693332) is (11-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroundecyl)-methyl-bis(prop-2-enyl)azanium.
What is the SMILES notation for (11-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroundecyl)-methyl-bis(prop-2-enyl)azanium?
The canonical SMILES for (11-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroundecyl)-methyl-bis(prop-2-enyl)azanium is C=CC[N+](C)(CC=C)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl.
What is the InChIKey of (11-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroundecyl)-methyl-bis(prop-2-enyl)azanium?
The InChIKey is UIRPFVCOHBGXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF16N/c1-4-8-36(3,9-5-2)10-6-7-11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(19,34)35/h4-5H,1-2,6-10H2,3H3/q+1.
What are the key properties of (11-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroundecyl)-methyl-bis(prop-2-enyl)azanium?
(11-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroundecyl)-methyl-bis(prop-2-enyl)azanium has a molecular weight of 588.78 g/mol, XLogP of 7.86, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (11-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroundecyl)-methyl-bis(prop-2-enyl)azanium is sourced from PubChem (CID 11693332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).