N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate

C26H49NO3S — CID 87071404

IUPACN,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCOS(=O)(=O)c1ccc(C)cc1.CN(C)C
InChIInChI=1S/C23H40O3S.C3H9N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-27(24,25)23-19-17-22(2)18-20-23;1-4(2)3/h17-20H,3-16,21H2,1-2H3;1-3H3
InChIKeyMLUAXERLLBUXAZ-UHFFFAOYSA-N
MW455.75 g/mol
LogP7.36
Rot. Bonds17

About N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate

N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate (PubChem CID 87071404) has the molecular formula C26H49NO3S and a molecular weight of 455.75 g/mol. Its IUPAC name is N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate.

Molecular Properties

Compound NameN,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
PubChem CID87071404
Molecular FormulaC26H49NO3S
Molecular Weight455.75 g/mol
Exact Mass455.34
IUPAC NameN,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCOS(=O)(=O)c1ccc(C)cc1.CN(C)C
InChIInChI=1S/C23H40O3S.C3H9N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-27(24,25)23-19-17-22(2)18-20-23;1-4(2)3/h17-20H,3-16,21H2,1-2H3;1-3H3
InChIKeyMLUAXERLLBUXAZ-UHFFFAOYSA-N
XLogP7.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.75
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

undecan-1-ol;undecyl 4-methylbenzenesulfonate
CID 161348484
N,N-dimethylmethanamine;octyl benzenesulfonate
CID 174627358
6-(dimethylamino)hexyl 4-methylbenzenesulfonate
CID 164710675
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
5-[(1R,2S)-2-decylcyclopropyl]pentyl 4-methylbenzenesulfonate
CID 10916844
14-(butylamino)tetradecyl 4-methylbenzenesulfonate
CID 171058864
[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
CID 10741687
6-pentoxyheptyl 4-methylbenzenesulfonate
CID 23366377
hexyl 4-bromobenzenesulfonate
CID 121007166
CID 172858891
CID 172858891
CID 157196428
CID 157196428
CID 161209831
CID 161209831

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate?
The IUPAC name of N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate (CID 87071404) is N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate.
What is the SMILES notation for N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate?
The canonical SMILES for N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate is CCCCCCCCCCCCCCCCOS(=O)(=O)c1ccc(C)cc1.CN(C)C.
What is the InChIKey of N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate?
The InChIKey is MLUAXERLLBUXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O3S.C3H9N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-27(24,25)23-19-17-22(2)18-20-23;1-4(2)3/h17-20H,3-16,21H2,1-2H3;1-3H3.
What are the key properties of N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate?
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate has a molecular weight of 455.75 g/mol, XLogP of 7.36, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87071404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).