14-(butylamino)tetradecyl 4-methylbenzenesulfonate

C25H45NO3S — CID 171058864

IUPAC14-(butylamino)tetradecyl 4-methylbenzenesulfonate
SMILESCCCCNCCCCCCCCCCCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H45NO3S/c1-3-4-21-26-22-15-13-11-9-7-5-6-8-10-12-14-16-23-29-30(27,28)25-19-17-24(2)18-20-25/h17-20,26H,3-16,21-23H2,1-2H3
InChIKeyUQZOTXIKGJNSNH-UHFFFAOYSA-N
MW439.71 g/mol
LogP6.77
Rot. Bonds20

About 14-(butylamino)tetradecyl 4-methylbenzenesulfonate

14-(butylamino)tetradecyl 4-methylbenzenesulfonate (PubChem CID 171058864) has the molecular formula C25H45NO3S and a molecular weight of 439.71 g/mol. Its IUPAC name is 14-(butylamino)tetradecyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name14-(butylamino)tetradecyl 4-methylbenzenesulfonate
PubChem CID171058864
Molecular FormulaC25H45NO3S
Molecular Weight439.71 g/mol
Exact Mass439.31
IUPAC Name14-(butylamino)tetradecyl 4-methylbenzenesulfonate
SMILESCCCCNCCCCCCCCCCCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H45NO3S/c1-3-4-21-26-22-15-13-11-9-7-5-6-8-10-12-14-16-23-29-30(27,28)25-19-17-24(2)18-20-25/h17-20,26H,3-16,21-23H2,1-2H3
InChIKeyUQZOTXIKGJNSNH-UHFFFAOYSA-N
XLogP6.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.71
LogP ≤ 56.77
H-Bond Donors ≤ 51
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

N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
undecan-1-ol;undecyl 4-methylbenzenesulfonate
CID 161348484
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
N-benzylundecan-1-amine;phenylmethanamine;undecyl 4-methylbenzenesulfonate
CID 159627288
5-[(1R,2S)-2-decylcyclopropyl]pentyl 4-methylbenzenesulfonate
CID 10916844
16-oxohexadecyl 4-methylbenzenesulfonate
CID 21471213
[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
CID 10741687
trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium
CID 131715731
2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethylamino]ethoxy]ethyl 4-methylbenzenesulfonate
CID 15760434
6-pentoxyheptyl 4-methylbenzenesulfonate
CID 23366377
CID 162312905
CID 162312905
CID 59014857
CID 59014857

Frequently Asked Questions

What is the IUPAC name of 14-(butylamino)tetradecyl 4-methylbenzenesulfonate?
The IUPAC name of 14-(butylamino)tetradecyl 4-methylbenzenesulfonate (CID 171058864) is 14-(butylamino)tetradecyl 4-methylbenzenesulfonate.
What is the SMILES notation for 14-(butylamino)tetradecyl 4-methylbenzenesulfonate?
The canonical SMILES for 14-(butylamino)tetradecyl 4-methylbenzenesulfonate is CCCCNCCCCCCCCCCCCCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 14-(butylamino)tetradecyl 4-methylbenzenesulfonate?
The InChIKey is UQZOTXIKGJNSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NO3S/c1-3-4-21-26-22-15-13-11-9-7-5-6-8-10-12-14-16-23-29-30(27,28)25-19-17-24(2)18-20-25/h17-20,26H,3-16,21-23H2,1-2H3.
What are the key properties of 14-(butylamino)tetradecyl 4-methylbenzenesulfonate?
14-(butylamino)tetradecyl 4-methylbenzenesulfonate has a molecular weight of 439.71 g/mol, XLogP of 6.77, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(butylamino)tetradecyl 4-methylbenzenesulfonate is sourced from PubChem (CID 171058864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).