(2-hydroxy-1,2-dinaphthalen-2-ylethyl)-dimethyl-[[4-(trifluoromethyl)phenyl]methyl]azanium chloride

C32H29ClF3NO — CID 139950618

IUPAC(2-hydroxy-1,2-dinaphthalen-2-ylethyl)-dimethyl-[[4-(trifluoromethyl)phenyl]methyl]azanium chloride
SMILESC[N+](C)(Cc1ccc(C(F)(F)F)cc1)C(c1ccc2ccccc2c1)C(O)c1ccc2ccccc2c1.[Cl-]
InChIInChI=1S/C32H29F3NO.ClH/c1-36(2,21-22-11-17-29(18-12-22)32(33,34)35)30(27-15-13-23-7-3-5-9-25(23)19-27)31(37)28-16-14-24-8-4-6-10-26(24)20-28;/h3-20,30-31,37H,21H2,1-2H3;1H/q+1;/p-1
InChIKeySIBFUOBLYJQYGT-UHFFFAOYSA-M
MW536.04 g/mol
LogP5.07
Rot. Bonds6

About (2-hydroxy-1,2-dinaphthalen-2-ylethyl)-dimethyl-[[4-(trifluoromethyl)phenyl]methyl]azanium chloride

(2-hydroxy-1,2-dinaphthalen-2-ylethyl)-dimethyl-[[4-(trifluoromethyl)phenyl]methyl]azanium chloride (PubChem CID 139950618) has the molecular formula C32H29ClF3NO and a molecular weight of 536.04 g/mol. Its IUPAC name is (2-hydroxy-1,2-dinaphthalen-2-ylethyl)-dimethyl-[[4-(trifluoromethyl)phenyl]methyl]azanium chloride.

Molecular Properties

Compound Name(2-hydroxy-1,2-dinaphthalen-2-ylethyl)-dimethyl-[[4-(trifluoromethyl)phenyl]methyl]azanium chloride
PubChem CID139950618
Molecular FormulaC32H29ClF3NO
Molecular Weight536.04 g/mol
Exact Mass535.19
IUPAC Name(2-hydroxy-1,2-dinaphthalen-2-ylethyl)-dimethyl-[[4-(trifluoromethyl)phenyl]methyl]azanium chloride
SMILESC[N+](C)(Cc1ccc(C(F)(F)F)cc1)C(c1ccc2ccccc2c1)C(O)c1ccc2ccccc2c1.[Cl-]
InChIInChI=1S/C32H29F3NO.ClH/c1-36(2,21-22-11-17-29(18-12-22)32(33,34)35)30(27-15-13-23-7-3-5-9-25(23)19-27)31(37)28-16-14-24-8-4-6-10-26(24)20-28;/h3-20,30-31,37H,21H2,1-2H3;1H/q+1;/p-1
InChIKeySIBFUOBLYJQYGT-UHFFFAOYSA-M
XLogP5.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.04
LogP ≤ 55.07
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

dimethyl-propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 162747547
N-[(1R)-1-naphthalen-2-ylethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 8025350
3,3,3-trifluoro-1-naphthalen-2-ylpropan-1-ol
CID 55115850
1-naphthalen-2-yl-2-[4-(trifluoromethyl)phenyl]ethanone
CID 154014777
4-bromo-1-naphthalen-2-ylbutane-1,2-diol
CID 171892195
4,4,4-trifluoro-1-naphthalen-2-ylbutan-1-ol
CID 64565521
2-ethoxy-3-methyl-1-naphthalen-2-ylbutan-1-ol
CID 116712227
2-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalene
CID 171056262
2-[4-(trifluoromethyl)phenyl]naphthalene
CID 11448652
N-(1-naphthalen-2-ylethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 3856881
(1R,2S)-1-naphthalen-2-yl-2-nitropropan-1-ol
CID 101234159
(1R)-2,2-diethoxy-1-naphthalen-2-ylethanol
CID 102400657

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-1,2-dinaphthalen-2-ylethyl)-dimethyl-[[4-(trifluoromethyl)phenyl]methyl]azanium chloride?
The IUPAC name of (2-hydroxy-1,2-dinaphthalen-2-ylethyl)-dimethyl-[[4-(trifluoromethyl)phenyl]methyl]azanium chloride (CID 139950618) is (2-hydroxy-1,2-dinaphthalen-2-ylethyl)-dimethyl-[[4-(trifluoromethyl)phenyl]methyl]azanium chloride.
What is the SMILES notation for (2-hydroxy-1,2-dinaphthalen-2-ylethyl)-dimethyl-[[4-(trifluoromethyl)phenyl]methyl]azanium chloride?
The canonical SMILES for (2-hydroxy-1,2-dinaphthalen-2-ylethyl)-dimethyl-[[4-(trifluoromethyl)phenyl]methyl]azanium chloride is C[N+](C)(Cc1ccc(C(F)(F)F)cc1)C(c1ccc2ccccc2c1)C(O)c1ccc2ccccc2c1.[Cl-].
What is the InChIKey of (2-hydroxy-1,2-dinaphthalen-2-ylethyl)-dimethyl-[[4-(trifluoromethyl)phenyl]methyl]azanium chloride?
The InChIKey is SIBFUOBLYJQYGT-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H29F3NO.ClH/c1-36(2,21-22-11-17-29(18-12-22)32(33,34)35)30(27-15-13-23-7-3-5-9-25(23)19-27)31(37)28-16-14-24-8-4-6-10-26(24)20-28;/h3-20,30-31,37H,21H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (2-hydroxy-1,2-dinaphthalen-2-ylethyl)-dimethyl-[[4-(trifluoromethyl)phenyl]methyl]azanium chloride?
(2-hydroxy-1,2-dinaphthalen-2-ylethyl)-dimethyl-[[4-(trifluoromethyl)phenyl]methyl]azanium chloride has a molecular weight of 536.04 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-1,2-dinaphthalen-2-ylethyl)-dimethyl-[[4-(trifluoromethyl)phenyl]methyl]azanium chloride is sourced from PubChem (CID 139950618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).