2-butyl-1-carbamimidoylguanidine;propan-1-ol;hydrochloride

C9H24ClN5O — CID 176522124

IUPAC2-butyl-1-carbamimidoylguanidine;propan-1-ol;hydrochloride
SMILESCCCO.Cl.[H]/N=C(\N)N/C(N)=N/CCCC
InChIInChI=1S/C6H15N5.C3H8O.ClH/c1-2-3-4-10-6(9)11-5(7)8;1-2-3-4;/h2-4H2,1H3,(H6,7,8,9,10,11);4H,2-3H2,1H3;1H
InChIKeyFWPBJMJTSABFMK-UHFFFAOYSA-N
MW253.78 g/mol
LogP0.39
Rot. Bonds4

About 2-butyl-1-carbamimidoylguanidine;propan-1-ol;hydrochloride

2-butyl-1-carbamimidoylguanidine;propan-1-ol;hydrochloride (PubChem CID 176522124) has the molecular formula C9H24ClN5O and a molecular weight of 253.78 g/mol. Its IUPAC name is 2-butyl-1-carbamimidoylguanidine;propan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-butyl-1-carbamimidoylguanidine;propan-1-ol;hydrochloride
PubChem CID176522124
Molecular FormulaC9H24ClN5O
Molecular Weight253.78 g/mol
Exact Mass253.17
IUPAC Name2-butyl-1-carbamimidoylguanidine;propan-1-ol;hydrochloride
SMILESCCCO.Cl.[H]/N=C(\N)N/C(N)=N/CCCC
InChIInChI=1S/C6H15N5.C3H8O.ClH/c1-2-3-4-10-6(9)11-5(7)8;1-2-3-4;/h2-4H2,1H3,(H6,7,8,9,10,11);4H,2-3H2,1H3;1H
InChIKeyFWPBJMJTSABFMK-UHFFFAOYSA-N
XLogP0.39
TPSA120.51 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.78
LogP ≤ 50.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-carbamimidoylguanidine;propan-1-ol;hydrochloride?
The IUPAC name of 2-butyl-1-carbamimidoylguanidine;propan-1-ol;hydrochloride (CID 176522124) is 2-butyl-1-carbamimidoylguanidine;propan-1-ol;hydrochloride.
What is the SMILES notation for 2-butyl-1-carbamimidoylguanidine;propan-1-ol;hydrochloride?
The canonical SMILES for 2-butyl-1-carbamimidoylguanidine;propan-1-ol;hydrochloride is CCCO.Cl.[H]/N=C(\N)N/C(N)=N/CCCC.
What is the InChIKey of 2-butyl-1-carbamimidoylguanidine;propan-1-ol;hydrochloride?
The InChIKey is FWPBJMJTSABFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N5.C3H8O.ClH/c1-2-3-4-10-6(9)11-5(7)8;1-2-3-4;/h2-4H2,1H3,(H6,7,8,9,10,11);4H,2-3H2,1H3;1H.
What are the key properties of 2-butyl-1-carbamimidoylguanidine;propan-1-ol;hydrochloride?
2-butyl-1-carbamimidoylguanidine;propan-1-ol;hydrochloride has a molecular weight of 253.78 g/mol, XLogP of 0.39, 4 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-carbamimidoylguanidine;propan-1-ol;hydrochloride is sourced from PubChem (CID 176522124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).