butylcarbamoylazanium

C5H13N2O+ — CID 143909883

IUPACbutylcarbamoylazanium
SMILESCCCCNC([NH3+])=O
InChIInChI=1S/C5H12N2O/c1-2-3-4-7-5(6)8/h2-4H2,1H3,(H3,6,7,8)/p+1
InChIKeyCNWSQCLBDWYLAN-UHFFFAOYSA-O
MW117.17 g/mol
LogP-0.26
Rot. Bonds3

About butylcarbamoylazanium

butylcarbamoylazanium (PubChem CID 143909883) has the molecular formula C5H13N2O+ and a molecular weight of 117.17 g/mol. Its IUPAC name is butylcarbamoylazanium.

Molecular Properties

Compound Namebutylcarbamoylazanium
PubChem CID143909883
Molecular FormulaC5H13N2O+
Molecular Weight117.17 g/mol
Exact Mass117.10
IUPAC Namebutylcarbamoylazanium
SMILESCCCCNC([NH3+])=O
InChIInChI=1S/C5H12N2O/c1-2-3-4-7-5(6)8/h2-4H2,1H3,(H3,6,7,8)/p+1
InChIKeyCNWSQCLBDWYLAN-UHFFFAOYSA-O
XLogP-0.26
TPSA56.74 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.17
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

butylcarbamic acid
CID 3026651
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
butylcarbamic acid;zinc
CID 141049802
N-butyl-1-phosphanylformamide
CID 89204579
N-butylcarbamoyl chloride
CID 14251115
N-butyl-N'-pentylpropanediamide
CID 89202031
N-butylacetamide;molecular hydrogen
CID 142252069
1-butyl-3-octylurea
CID 17269600
N-butyl-3-oxobutanamide
CID 5161533
1-butyl-3-methylurea;hydrochloride
CID 20501295
3-butyl-1-(butylcarbamoyl)-1-methylurea
CID 173294648
N,N'-dibutyl-2-fluoropropanediamide
CID 141391063

Frequently Asked Questions

What is the IUPAC name of butylcarbamoylazanium?
The IUPAC name of butylcarbamoylazanium (CID 143909883) is butylcarbamoylazanium.
What is the SMILES notation for butylcarbamoylazanium?
The canonical SMILES for butylcarbamoylazanium is CCCCNC([NH3+])=O.
What is the InChIKey of butylcarbamoylazanium?
The InChIKey is CNWSQCLBDWYLAN-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H12N2O/c1-2-3-4-7-5(6)8/h2-4H2,1H3,(H3,6,7,8)/p+1.
What are the key properties of butylcarbamoylazanium?
butylcarbamoylazanium has a molecular weight of 117.17 g/mol, XLogP of -0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butylcarbamoylazanium is sourced from PubChem (CID 143909883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).