2-[[cyclohexyl(nitroso)carbamoyl]amino]ethyl-trimethylazanium;4-methylbenzenesulfonate

C19H32N4O5S — CID 13379066

IUPAC2-[[cyclohexyl(nitroso)carbamoyl]amino]ethyl-trimethylazanium;4-methylbenzenesulfonate
SMILESC[N+](C)(C)CCNC(=O)N(N=O)C1CCCCC1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C12H24N4O2.C7H8O3S/c1-16(2,3)10-9-13-12(17)15(14-18)11-7-5-4-6-8-11;1-6-2-4-7(5-3-6)11(8,9)10/h11H,4-10H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyLXXMFZTZLZEAFB-UHFFFAOYSA-N
MW428.56 g/mol
LogP2.62
Rot. Bonds6

About 2-[[cyclohexyl(nitroso)carbamoyl]amino]ethyl-trimethylazanium;4-methylbenzenesulfonate

2-[[cyclohexyl(nitroso)carbamoyl]amino]ethyl-trimethylazanium;4-methylbenzenesulfonate (PubChem CID 13379066) has the molecular formula C19H32N4O5S and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-[[cyclohexyl(nitroso)carbamoyl]amino]ethyl-trimethylazanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[[cyclohexyl(nitroso)carbamoyl]amino]ethyl-trimethylazanium;4-methylbenzenesulfonate
PubChem CID13379066
Molecular FormulaC19H32N4O5S
Molecular Weight428.56 g/mol
Exact Mass428.21
IUPAC Name2-[[cyclohexyl(nitroso)carbamoyl]amino]ethyl-trimethylazanium;4-methylbenzenesulfonate
SMILESC[N+](C)(C)CCNC(=O)N(N=O)C1CCCCC1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C12H24N4O2.C7H8O3S/c1-16(2,3)10-9-13-12(17)15(14-18)11-7-5-4-6-8-11;1-6-2-4-7(5-3-6)11(8,9)10/h11H,4-10H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyLXXMFZTZLZEAFB-UHFFFAOYSA-N
XLogP2.62
TPSA118.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(cyclohexylcarbamoylamino)ethyl-trimethylazanium;4-methylbenzenesulfonate
CID 13379059
4-methylbenzenesulfonate;trimethyl-[2-(methylcarbamoylamino)ethyl]azanium
CID 13379057
bis(4-methylbenzenesulfonate);9-[2-(9-phosphoniabicyclo[3.3.1]nonan-9-yl)ethyl]-9-phosphoniabicyclo[3.3.1]nonane
CID 10876046
2-[cycloheptyl-(4-methylphenyl)sulfonylamino]acetate
CID 2095447
N-cycloheptyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
CID 113056759
N-cyclopentyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
CID 113052852
4-carboxypent-3-enyl(trimethyl)azanium;4-methylbenzenesulfonate
CID 141312727
bis(4-methylbenzenesulfonate);trimethyl-[2-[4-[2-(trimethylazaniumyl)ethyl]piperazin-1-yl]ethyl]azanium
CID 135395378
cyclohexyl-methyl-(2-oxopentyl)sulfanium;4-methylbenzenesulfonate
CID 18547596
4-methylbenzenesulfonate;palladium(2+);prop-1-ene;tricyclohexylphosphane
CID 22633800
N-(4-methylphenyl)sulfonyl-N-phenylcyclohexanecarboxamide
CID 19210513
4-methylbenzenesulfonate;methyl(tripropyl)azanium
CID 71445519

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclohexyl(nitroso)carbamoyl]amino]ethyl-trimethylazanium;4-methylbenzenesulfonate?
The IUPAC name of 2-[[cyclohexyl(nitroso)carbamoyl]amino]ethyl-trimethylazanium;4-methylbenzenesulfonate (CID 13379066) is 2-[[cyclohexyl(nitroso)carbamoyl]amino]ethyl-trimethylazanium;4-methylbenzenesulfonate.
What is the SMILES notation for 2-[[cyclohexyl(nitroso)carbamoyl]amino]ethyl-trimethylazanium;4-methylbenzenesulfonate?
The canonical SMILES for 2-[[cyclohexyl(nitroso)carbamoyl]amino]ethyl-trimethylazanium;4-methylbenzenesulfonate is C[N+](C)(C)CCNC(=O)N(N=O)C1CCCCC1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 2-[[cyclohexyl(nitroso)carbamoyl]amino]ethyl-trimethylazanium;4-methylbenzenesulfonate?
The InChIKey is LXXMFZTZLZEAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O2.C7H8O3S/c1-16(2,3)10-9-13-12(17)15(14-18)11-7-5-4-6-8-11;1-6-2-4-7(5-3-6)11(8,9)10/h11H,4-10H2,1-3H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 2-[[cyclohexyl(nitroso)carbamoyl]amino]ethyl-trimethylazanium;4-methylbenzenesulfonate?
2-[[cyclohexyl(nitroso)carbamoyl]amino]ethyl-trimethylazanium;4-methylbenzenesulfonate has a molecular weight of 428.56 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclohexyl(nitroso)carbamoyl]amino]ethyl-trimethylazanium;4-methylbenzenesulfonate is sourced from PubChem (CID 13379066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).