2-butyl-1-carbamimidoylguanidine;oxetane;hydrochloride

C12H28ClN5O2 — CID 176532485

IUPAC2-butyl-1-carbamimidoylguanidine;oxetane;hydrochloride
SMILESC1COC1.C1COC1.Cl.[H]/N=C(\N)N/C(N)=N/CCCC
InChIInChI=1S/C6H15N5.2C3H6O.ClH/c1-2-3-4-10-6(9)11-5(7)8;2*1-2-4-3-1;/h2-4H2,1H3,(H6,7,8,9,10,11);2*1-3H2;1H
InChIKeyKOHRFIPZYZSEEL-UHFFFAOYSA-N
MW309.84 g/mol
LogP0.82
Rot. Bonds3

About 2-butyl-1-carbamimidoylguanidine;oxetane;hydrochloride

2-butyl-1-carbamimidoylguanidine;oxetane;hydrochloride (PubChem CID 176532485) has the molecular formula C12H28ClN5O2 and a molecular weight of 309.84 g/mol. Its IUPAC name is 2-butyl-1-carbamimidoylguanidine;oxetane;hydrochloride.

Molecular Properties

Compound Name2-butyl-1-carbamimidoylguanidine;oxetane;hydrochloride
PubChem CID176532485
Molecular FormulaC12H28ClN5O2
Molecular Weight309.84 g/mol
Exact Mass309.19
IUPAC Name2-butyl-1-carbamimidoylguanidine;oxetane;hydrochloride
SMILESC1COC1.C1COC1.Cl.[H]/N=C(\N)N/C(N)=N/CCCC
InChIInChI=1S/C6H15N5.2C3H6O.ClH/c1-2-3-4-10-6(9)11-5(7)8;2*1-2-4-3-1;/h2-4H2,1H3,(H6,7,8,9,10,11);2*1-3H2;1H
InChIKeyKOHRFIPZYZSEEL-UHFFFAOYSA-N
XLogP0.82
TPSA118.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-butyl-1-carbamimidoylguanidine;hydrogen peroxide;hydrochloride
CID 176535329
[1-(aminomethyl)cyclohexyl]methanamine;2-butyl-1-carbamimidoylguanidine;hydrochloride
CID 176537270
2-butyl-1-carbamimidoylguanidine;cyanic acid;hydrochloride
CID 176524968
2-butyl-1-carbamimidoylguanidine;dihydroxy(dioxo)chromium;hydrochloride
CID 176527980
CID 176522224
CID 176522224
1-carbamimidoyl-2-hexylguanidine
CID 176518657
acetyl chloride;2-butyl-1-carbamimidoylguanidine;hydrochloride
CID 176521105
2-butyl-1-carbamimidoylguanidine;nitric acid;hydrochloride
CID 176536553
(E)-but-2-enedioic acid;2-butyl-1-carbamimidoylguanidine
CID 176533786
2-[8-[[amino(carbamimidamido)methylidene]amino]octyl]-1-carbamimidoylguanidine
CID 176524022
benzene-1,3-diamine;2-butyl-1-carbamimidoylguanidine;hydrochloride
CID 176543735
2-butyl-1-carbamimidoylguanidine;2-phenylethanol;hydrochloride
CID 176531380

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-carbamimidoylguanidine;oxetane;hydrochloride?
The IUPAC name of 2-butyl-1-carbamimidoylguanidine;oxetane;hydrochloride (CID 176532485) is 2-butyl-1-carbamimidoylguanidine;oxetane;hydrochloride.
What is the SMILES notation for 2-butyl-1-carbamimidoylguanidine;oxetane;hydrochloride?
The canonical SMILES for 2-butyl-1-carbamimidoylguanidine;oxetane;hydrochloride is C1COC1.C1COC1.Cl.[H]/N=C(\N)N/C(N)=N/CCCC.
What is the InChIKey of 2-butyl-1-carbamimidoylguanidine;oxetane;hydrochloride?
The InChIKey is KOHRFIPZYZSEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N5.2C3H6O.ClH/c1-2-3-4-10-6(9)11-5(7)8;2*1-2-4-3-1;/h2-4H2,1H3,(H6,7,8,9,10,11);2*1-3H2;1H.
What are the key properties of 2-butyl-1-carbamimidoylguanidine;oxetane;hydrochloride?
2-butyl-1-carbamimidoylguanidine;oxetane;hydrochloride has a molecular weight of 309.84 g/mol, XLogP of 0.82, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-carbamimidoylguanidine;oxetane;hydrochloride is sourced from PubChem (CID 176532485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).