dicyclohexylazanium benzoate

C19H29NO2 — CID 66863087

IUPACdicyclohexylazanium benzoate
SMILESC1CCC([NH2+]C2CCCCC2)CC1.O=C([O-])c1ccccc1
InChIInChI=1S/C12H23N.C7H6O2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;8-7(9)6-4-2-1-3-5-6/h11-13H,1-10H2;1-5H,(H,8,9)
InChIKeyQNNPHOLOYSXYNU-UHFFFAOYSA-N
MW303.45 g/mol
LogP2.27
Rot. Bonds3

About dicyclohexylazanium benzoate

dicyclohexylazanium benzoate (PubChem CID 66863087) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is dicyclohexylazanium benzoate.

Molecular Properties

Compound Namedicyclohexylazanium benzoate
PubChem CID66863087
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Namedicyclohexylazanium benzoate
SMILESC1CCC([NH2+]C2CCCCC2)CC1.O=C([O-])c1ccccc1
InChIInChI=1S/C12H23N.C7H6O2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;8-7(9)6-4-2-1-3-5-6/h11-13H,1-10H2;1-5H,(H,8,9)
InChIKeyQNNPHOLOYSXYNU-UHFFFAOYSA-N
XLogP2.27
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Hexylcaine
CID 10770
Hexylcaine Hydrochloride
CID 102426
2-Propanol, 1-(cyclohexylamino)-, 2-benzoate, (S)-
CID 6604266
Benzoic acid, compd. with cyclohexanamine (1:1)
CID 197016
Tetrabutylammonium Benzoate
CID 10981353
1-Hexanaminium, N,N,N-trihexyl-, benzoate (1:1)
CID 85419
1-Propanol, 2-(cyclohexylamino)-, benzoate (ester), hydrochloride
CID 214326
Ammonium, benzyltriethyl-, benzoate
CID 29692
Benzoic acid, 3-(2-propylpiperidino)propyl ester, hydrochloride
CID 48934
Benzoic acid, compd. with N-cyclohexylcyclohexanamine (1:1)
CID 168040
1,3-Propanediamine, N1,N1-dimethyl-, benzoate (1:1)
CID 162786641
O-Benzoyl-N,N-dibenzylhydroxylamine
CID 350436

Frequently Asked Questions

What is the IUPAC name of dicyclohexylazanium benzoate?
The IUPAC name of dicyclohexylazanium benzoate (CID 66863087) is dicyclohexylazanium benzoate.
What is the SMILES notation for dicyclohexylazanium benzoate?
The canonical SMILES for dicyclohexylazanium benzoate is C1CCC([NH2+]C2CCCCC2)CC1.O=C([O-])c1ccccc1.
What is the InChIKey of dicyclohexylazanium benzoate?
The InChIKey is QNNPHOLOYSXYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N.C7H6O2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;8-7(9)6-4-2-1-3-5-6/h11-13H,1-10H2;1-5H,(H,8,9).
What are the key properties of dicyclohexylazanium benzoate?
dicyclohexylazanium benzoate has a molecular weight of 303.45 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexylazanium benzoate is sourced from PubChem (CID 66863087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).