[3,5-bis(trifluoromethyl)phenyl]methyl-butyl-[(2S)-2-hydroxypropyl]-(naphthalen-2-ylmethyl)azanium

C27H30F6NO+ — CID 162537072

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl-butyl-[(2S)-2-hydroxypropyl]-(naphthalen-2-ylmethyl)azanium
SMILESCCCC[N+](Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)(Cc1ccc2ccccc2c1)C[C@H](C)O
InChIInChI=1S/C27H30F6NO/c1-3-4-11-34(16-19(2)35,17-20-9-10-22-7-5-6-8-23(22)12-20)18-21-13-24(26(28,29)30)15-25(14-21)27(31,32)33/h5-10,12-15,19,35H,3-4,11,16-18H2,1-2H3/q+1/t19-,34?/m0/s1
InChIKeyIYNLQEWSBLNURJ-IZPSYREMSA-N
MW498.53 g/mol
LogP7.58
Rot. Bonds9

About [3,5-bis(trifluoromethyl)phenyl]methyl-butyl-[(2S)-2-hydroxypropyl]-(naphthalen-2-ylmethyl)azanium

[3,5-bis(trifluoromethyl)phenyl]methyl-butyl-[(2S)-2-hydroxypropyl]-(naphthalen-2-ylmethyl)azanium (PubChem CID 162537072) has the molecular formula C27H30F6NO+ and a molecular weight of 498.53 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl-butyl-[(2S)-2-hydroxypropyl]-(naphthalen-2-ylmethyl)azanium.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl-butyl-[(2S)-2-hydroxypropyl]-(naphthalen-2-ylmethyl)azanium
PubChem CID162537072
Molecular FormulaC27H30F6NO+
Molecular Weight498.53 g/mol
Exact Mass498.22
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl-butyl-[(2S)-2-hydroxypropyl]-(naphthalen-2-ylmethyl)azanium
SMILESCCCC[N+](Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)(Cc1ccc2ccccc2c1)C[C@H](C)O
InChIInChI=1S/C27H30F6NO/c1-3-4-11-34(16-19(2)35,17-20-9-10-22-7-5-6-8-23(22)12-20)18-21-13-24(26(28,29)30)15-25(14-21)27(31,32)33/h5-10,12-15,19,35H,3-4,11,16-18H2,1-2H3/q+1/t19-,34?/m0/s1
InChIKeyIYNLQEWSBLNURJ-IZPSYREMSA-N
XLogP7.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.53
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[dimethyl(naphthalen-2-ylmethyl)azaniumyl]propyl-dimethyl-(naphthalen-2-ylmethyl)azanium
CID 102313152
1-[3,5-bis(trifluoromethyl)phenyl]ethanol;pentane
CID 143627234
tribenzyl(2-hydroxypropyl)azanium
CID 58570197
6-naphthalen-2-ylhexan-2-ol
CID 19933710
(2-hydroxy-1,2-dinaphthalen-2-ylethyl)-dimethyl-[[4-(trifluoromethyl)phenyl]methyl]azanium chloride
CID 139950618
tris(3-methylbutyl)-[[3-(trifluoromethyl)phenyl]methyl]azanium
CID 13080634
dodecyl-dimethyl-[[3-(trifluoromethyl)phenyl]methyl]azanium chloride
CID 23338431
[3,5-bis(trifluoromethyl)phenyl]-tributylazanium
CID 158527583
trimethyl(naphthalen-2-ylmethyl)azanium
CID 4066289
1,3-ditert-butyl-5-(2-methylpropyl)benzene;2-(2-methylpropyl)naphthalene
CID 159258781
benzyl(tributyl)azanium;naphthalene-1-thiol
CID 173340205
ethane;2-ethylnaphthalene
CID 90684887

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl-butyl-[(2S)-2-hydroxypropyl]-(naphthalen-2-ylmethyl)azanium?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl-butyl-[(2S)-2-hydroxypropyl]-(naphthalen-2-ylmethyl)azanium (CID 162537072) is [3,5-bis(trifluoromethyl)phenyl]methyl-butyl-[(2S)-2-hydroxypropyl]-(naphthalen-2-ylmethyl)azanium.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl-butyl-[(2S)-2-hydroxypropyl]-(naphthalen-2-ylmethyl)azanium?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl-butyl-[(2S)-2-hydroxypropyl]-(naphthalen-2-ylmethyl)azanium is CCCC[N+](Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)(Cc1ccc2ccccc2c1)C[C@H](C)O.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl-butyl-[(2S)-2-hydroxypropyl]-(naphthalen-2-ylmethyl)azanium?
The InChIKey is IYNLQEWSBLNURJ-IZPSYREMSA-N. The full InChI is InChI=1S/C27H30F6NO/c1-3-4-11-34(16-19(2)35,17-20-9-10-22-7-5-6-8-23(22)12-20)18-21-13-24(26(28,29)30)15-25(14-21)27(31,32)33/h5-10,12-15,19,35H,3-4,11,16-18H2,1-2H3/q+1/t19-,34?/m0/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl-butyl-[(2S)-2-hydroxypropyl]-(naphthalen-2-ylmethyl)azanium?
[3,5-bis(trifluoromethyl)phenyl]methyl-butyl-[(2S)-2-hydroxypropyl]-(naphthalen-2-ylmethyl)azanium has a molecular weight of 498.53 g/mol, XLogP of 7.58, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl-butyl-[(2S)-2-hydroxypropyl]-(naphthalen-2-ylmethyl)azanium is sourced from PubChem (CID 162537072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).