N,N-dimethyl-13-phenyltridecan-1-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C23H38F6N2O4S2 — CID 171929637

IUPACN,N-dimethyl-13-phenyltridecan-1-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCN(C)CCCCCCCCCCCCCc1ccccc1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H37N.C2HF6NO4S2/c1-22(2)20-16-11-9-7-5-3-4-6-8-10-13-17-21-18-14-12-15-19-21;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h12,14-15,18-19H,3-11,13,16-17,20H2,1-2H3;9H
InChIKeyFMNQKLTVTRHSTE-UHFFFAOYSA-N
MW584.69 g/mol
LogP6.36
Rot. Bonds16

About N,N-dimethyl-13-phenyltridecan-1-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

N,N-dimethyl-13-phenyltridecan-1-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 171929637) has the molecular formula C23H38F6N2O4S2 and a molecular weight of 584.69 g/mol. Its IUPAC name is N,N-dimethyl-13-phenyltridecan-1-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-13-phenyltridecan-1-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID171929637
Molecular FormulaC23H38F6N2O4S2
Molecular Weight584.69 g/mol
Exact Mass584.22
IUPAC NameN,N-dimethyl-13-phenyltridecan-1-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCN(C)CCCCCCCCCCCCCc1ccccc1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H37N.C2HF6NO4S2/c1-22(2)20-16-11-9-7-5-3-4-6-8-10-13-17-21-18-14-12-15-19-21;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h12,14-15,18-19H,3-11,13,16-17,20H2,1-2H3;9H
InChIKeyFMNQKLTVTRHSTE-UHFFFAOYSA-N
XLogP6.36
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.69
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 21451220
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CID 71375764

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-13-phenyltridecan-1-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of N,N-dimethyl-13-phenyltridecan-1-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 171929637) is N,N-dimethyl-13-phenyltridecan-1-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for N,N-dimethyl-13-phenyltridecan-1-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for N,N-dimethyl-13-phenyltridecan-1-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CN(C)CCCCCCCCCCCCCc1ccccc1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-13-phenyltridecan-1-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is FMNQKLTVTRHSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N.C2HF6NO4S2/c1-22(2)20-16-11-9-7-5-3-4-6-8-10-13-17-21-18-14-12-15-19-21;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h12,14-15,18-19H,3-11,13,16-17,20H2,1-2H3;9H.
What are the key properties of N,N-dimethyl-13-phenyltridecan-1-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
N,N-dimethyl-13-phenyltridecan-1-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 584.69 g/mol, XLogP of 6.36, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-13-phenyltridecan-1-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 171929637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).