2-(cyclohexylcarbamoylamino)ethyl-trimethylazanium bromide

C12H26BrN3O — CID 13379061

IUPAC2-(cyclohexylcarbamoylamino)ethyl-trimethylazanium bromide
SMILESC[N+](C)(C)CCNC(=O)NC1CCCCC1.[Br-]
InChIInChI=1S/C12H25N3O.BrH/c1-15(2,3)10-9-13-12(16)14-11-7-5-4-6-8-11;/h11H,4-10H2,1-3H3,(H-,13,14,16);1H
InChIKeyAOEZLNFVKKTACP-UHFFFAOYSA-N
MW308.26 g/mol
LogP-1.67
Rot. Bonds4

About 2-(cyclohexylcarbamoylamino)ethyl-trimethylazanium bromide

2-(cyclohexylcarbamoylamino)ethyl-trimethylazanium bromide (PubChem CID 13379061) has the molecular formula C12H26BrN3O and a molecular weight of 308.26 g/mol. Its IUPAC name is 2-(cyclohexylcarbamoylamino)ethyl-trimethylazanium bromide.

Molecular Properties

Compound Name2-(cyclohexylcarbamoylamino)ethyl-trimethylazanium bromide
PubChem CID13379061
Molecular FormulaC12H26BrN3O
Molecular Weight308.26 g/mol
Exact Mass307.13
IUPAC Name2-(cyclohexylcarbamoylamino)ethyl-trimethylazanium bromide
SMILESC[N+](C)(C)CCNC(=O)NC1CCCCC1.[Br-]
InChIInChI=1S/C12H25N3O.BrH/c1-15(2,3)10-9-13-12(16)14-11-7-5-4-6-8-11;/h11H,4-10H2,1-3H3,(H-,13,14,16);1H
InChIKeyAOEZLNFVKKTACP-UHFFFAOYSA-N
XLogP-1.67
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 5-1.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N'-Dicyclohexylurea
CID 4277
1-Cyclohexyl-3-methylurea
CID 308344
1-Cyclohexyl-3-isobutylurea
CID 4323939
N-Cyclohexyl-N'-heptylurea
CID 4089246
N-(Sec-butyl)-N'-cyclohexylurea
CID 4417023
1-Cyclohexyl-3-hexyl urea
CID 5151394
N-cyclohexylpiperazine-1-carboxamide hydrochloride
CID 24746865
1-Tert-butyl-3-cyclohexylurea
CID 306672
1-Cyclohexyl-3-isopropylurea
CID 280348
1-Butyl-3-cyclohexylurea
CID 3613676
Urea, N'-cyclohexyl-N,N-dimethyl-
CID 4594662
1-Cyclohexyl-3-ethylurea
CID 5151398

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylcarbamoylamino)ethyl-trimethylazanium bromide?
The IUPAC name of 2-(cyclohexylcarbamoylamino)ethyl-trimethylazanium bromide (CID 13379061) is 2-(cyclohexylcarbamoylamino)ethyl-trimethylazanium bromide.
What is the SMILES notation for 2-(cyclohexylcarbamoylamino)ethyl-trimethylazanium bromide?
The canonical SMILES for 2-(cyclohexylcarbamoylamino)ethyl-trimethylazanium bromide is C[N+](C)(C)CCNC(=O)NC1CCCCC1.[Br-].
What is the InChIKey of 2-(cyclohexylcarbamoylamino)ethyl-trimethylazanium bromide?
The InChIKey is AOEZLNFVKKTACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O.BrH/c1-15(2,3)10-9-13-12(16)14-11-7-5-4-6-8-11;/h11H,4-10H2,1-3H3,(H-,13,14,16);1H.
What are the key properties of 2-(cyclohexylcarbamoylamino)ethyl-trimethylazanium bromide?
2-(cyclohexylcarbamoylamino)ethyl-trimethylazanium bromide has a molecular weight of 308.26 g/mol, XLogP of -1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylcarbamoylamino)ethyl-trimethylazanium bromide is sourced from PubChem (CID 13379061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).