2-(cyclohexylcarbamoylamino)ethyl-trimethylazanium;4-methylbenzenesulfonate

C19H33N3O4S — CID 13379059

IUPAC2-(cyclohexylcarbamoylamino)ethyl-trimethylazanium;4-methylbenzenesulfonate
SMILESC[N+](C)(C)CCNC(=O)NC1CCCCC1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C12H25N3O.C7H8O3S/c1-15(2,3)10-9-13-12(16)14-11-7-5-4-6-8-11;1-6-2-4-7(5-3-6)11(8,9)10/h11H,4-10H2,1-3H3,(H-,13,14,16);2-5H,1H3,(H,8,9,10)
InChIKeyIHFXVNKUGKIKBE-UHFFFAOYSA-N
MW399.56 g/mol
LogP2.22
Rot. Bonds5

About 2-(cyclohexylcarbamoylamino)ethyl-trimethylazanium;4-methylbenzenesulfonate

2-(cyclohexylcarbamoylamino)ethyl-trimethylazanium;4-methylbenzenesulfonate (PubChem CID 13379059) has the molecular formula C19H33N3O4S and a molecular weight of 399.56 g/mol. Its IUPAC name is 2-(cyclohexylcarbamoylamino)ethyl-trimethylazanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(cyclohexylcarbamoylamino)ethyl-trimethylazanium;4-methylbenzenesulfonate
PubChem CID13379059
Molecular FormulaC19H33N3O4S
Molecular Weight399.56 g/mol
Exact Mass399.22
IUPAC Name2-(cyclohexylcarbamoylamino)ethyl-trimethylazanium;4-methylbenzenesulfonate
SMILESC[N+](C)(C)CCNC(=O)NC1CCCCC1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C12H25N3O.C7H8O3S/c1-15(2,3)10-9-13-12(16)14-11-7-5-4-6-8-11;1-6-2-4-7(5-3-6)11(8,9)10/h11H,4-10H2,1-3H3,(H-,13,14,16);2-5H,1H3,(H,8,9,10)
InChIKeyIHFXVNKUGKIKBE-UHFFFAOYSA-N
XLogP2.22
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylcarbamoylamino)ethyl-trimethylazanium;4-methylbenzenesulfonate?
The IUPAC name of 2-(cyclohexylcarbamoylamino)ethyl-trimethylazanium;4-methylbenzenesulfonate (CID 13379059) is 2-(cyclohexylcarbamoylamino)ethyl-trimethylazanium;4-methylbenzenesulfonate.
What is the SMILES notation for 2-(cyclohexylcarbamoylamino)ethyl-trimethylazanium;4-methylbenzenesulfonate?
The canonical SMILES for 2-(cyclohexylcarbamoylamino)ethyl-trimethylazanium;4-methylbenzenesulfonate is C[N+](C)(C)CCNC(=O)NC1CCCCC1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 2-(cyclohexylcarbamoylamino)ethyl-trimethylazanium;4-methylbenzenesulfonate?
The InChIKey is IHFXVNKUGKIKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O.C7H8O3S/c1-15(2,3)10-9-13-12(16)14-11-7-5-4-6-8-11;1-6-2-4-7(5-3-6)11(8,9)10/h11H,4-10H2,1-3H3,(H-,13,14,16);2-5H,1H3,(H,8,9,10).
What are the key properties of 2-(cyclohexylcarbamoylamino)ethyl-trimethylazanium;4-methylbenzenesulfonate?
2-(cyclohexylcarbamoylamino)ethyl-trimethylazanium;4-methylbenzenesulfonate has a molecular weight of 399.56 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylcarbamoylamino)ethyl-trimethylazanium;4-methylbenzenesulfonate is sourced from PubChem (CID 13379059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).