1-[(8S,8aS)-8-phenyl-1,2,3,4,8,8a-hexahydronaphthalen-1-yl]-N-benzyl-N-methylmethanamine;trifluoromethanesulfonic acid

C26H30F3NO3S — CID 22084161

IUPAC1-[(8S,8aS)-8-phenyl-1,2,3,4,8,8a-hexahydronaphthalen-1-yl]-N-benzyl-N-methylmethanamine;trifluoromethanesulfonic acid
SMILESCN(Cc1ccccc1)CC1CCCC2=CC=C[C@H](c3ccccc3)[C@H]21.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C25H29N.CHF3O3S/c1-26(18-20-10-4-2-5-11-20)19-23-16-8-14-22-15-9-17-24(25(22)23)21-12-6-3-7-13-21;2-1(3,4)8(5,6)7/h2-7,9-13,15,17,23-25H,8,14,16,18-19H2,1H3;(H,5,6,7)/t23?,24-,25-;/m1./s1
InChIKeyYCORRNXCBAYSFF-ZHNZGCQSSA-N
MW493.59 g/mol
LogP6.21
Rot. Bonds5

About 1-[(8S,8aS)-8-phenyl-1,2,3,4,8,8a-hexahydronaphthalen-1-yl]-N-benzyl-N-methylmethanamine;trifluoromethanesulfonic acid

1-[(8S,8aS)-8-phenyl-1,2,3,4,8,8a-hexahydronaphthalen-1-yl]-N-benzyl-N-methylmethanamine;trifluoromethanesulfonic acid (PubChem CID 22084161) has the molecular formula C26H30F3NO3S and a molecular weight of 493.59 g/mol. Its IUPAC name is 1-[(8S,8aS)-8-phenyl-1,2,3,4,8,8a-hexahydronaphthalen-1-yl]-N-benzyl-N-methylmethanamine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name1-[(8S,8aS)-8-phenyl-1,2,3,4,8,8a-hexahydronaphthalen-1-yl]-N-benzyl-N-methylmethanamine;trifluoromethanesulfonic acid
PubChem CID22084161
Molecular FormulaC26H30F3NO3S
Molecular Weight493.59 g/mol
Exact Mass493.19
IUPAC Name1-[(8S,8aS)-8-phenyl-1,2,3,4,8,8a-hexahydronaphthalen-1-yl]-N-benzyl-N-methylmethanamine;trifluoromethanesulfonic acid
SMILESCN(Cc1ccccc1)CC1CCCC2=CC=C[C@H](c3ccccc3)[C@H]21.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C25H29N.CHF3O3S/c1-26(18-20-10-4-2-5-11-20)19-23-16-8-14-22-15-9-17-24(25(22)23)21-12-6-3-7-13-21;2-1(3,4)8(5,6)7/h2-7,9-13,15,17,23-25H,8,14,16,18-19H2,1H3;(H,5,6,7)/t23?,24-,25-;/m1./s1
InChIKeyYCORRNXCBAYSFF-ZHNZGCQSSA-N
XLogP6.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.59
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 1-[(8S,8aS)-8-phenyl-1,2,3,4,8,8a-hexahydronaphthalen-1-yl]-N-benzyl-N-methylmethanamine;trifluoromethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(8S,8aS)-8-phenyl-1,2,3,4,8,8a-hexahydronaphthalen-1-yl]-N-benzyl-N-methylmethanamine;trifluoromethanesulfonic acid?
The IUPAC name of 1-[(8S,8aS)-8-phenyl-1,2,3,4,8,8a-hexahydronaphthalen-1-yl]-N-benzyl-N-methylmethanamine;trifluoromethanesulfonic acid (CID 22084161) is 1-[(8S,8aS)-8-phenyl-1,2,3,4,8,8a-hexahydronaphthalen-1-yl]-N-benzyl-N-methylmethanamine;trifluoromethanesulfonic acid.
What is the SMILES notation for 1-[(8S,8aS)-8-phenyl-1,2,3,4,8,8a-hexahydronaphthalen-1-yl]-N-benzyl-N-methylmethanamine;trifluoromethanesulfonic acid?
The canonical SMILES for 1-[(8S,8aS)-8-phenyl-1,2,3,4,8,8a-hexahydronaphthalen-1-yl]-N-benzyl-N-methylmethanamine;trifluoromethanesulfonic acid is CN(Cc1ccccc1)CC1CCCC2=CC=C[C@H](c3ccccc3)[C@H]21.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 1-[(8S,8aS)-8-phenyl-1,2,3,4,8,8a-hexahydronaphthalen-1-yl]-N-benzyl-N-methylmethanamine;trifluoromethanesulfonic acid?
The InChIKey is YCORRNXCBAYSFF-ZHNZGCQSSA-N. The full InChI is InChI=1S/C25H29N.CHF3O3S/c1-26(18-20-10-4-2-5-11-20)19-23-16-8-14-22-15-9-17-24(25(22)23)21-12-6-3-7-13-21;2-1(3,4)8(5,6)7/h2-7,9-13,15,17,23-25H,8,14,16,18-19H2,1H3;(H,5,6,7)/t23?,24-,25-;/m1./s1.
What are the key properties of 1-[(8S,8aS)-8-phenyl-1,2,3,4,8,8a-hexahydronaphthalen-1-yl]-N-benzyl-N-methylmethanamine;trifluoromethanesulfonic acid?
1-[(8S,8aS)-8-phenyl-1,2,3,4,8,8a-hexahydronaphthalen-1-yl]-N-benzyl-N-methylmethanamine;trifluoromethanesulfonic acid has a molecular weight of 493.59 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8S,8aS)-8-phenyl-1,2,3,4,8,8a-hexahydronaphthalen-1-yl]-N-benzyl-N-methylmethanamine;trifluoromethanesulfonic acid is sourced from PubChem (CID 22084161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).