1-carbamimidoyl-2-hexylguanidine;hydrochloride

C8H20ClN5 — CID 176518460

IUPAC1-carbamimidoyl-2-hexylguanidine;hydrochloride
SMILESCl.[H]/N=C(\N)N/C(N)=N/CCCCCC
InChIInChI=1S/C8H19N5.ClH/c1-2-3-4-5-6-12-8(11)13-7(9)10;/h2-6H2,1H3,(H6,9,10,11,12,13);1H
InChIKeyIVUDUFNBXCHCOP-UHFFFAOYSA-N
MW221.74 g/mol
LogP0.79
Rot. Bonds5

About 1-carbamimidoyl-2-hexylguanidine;hydrochloride

1-carbamimidoyl-2-hexylguanidine;hydrochloride (PubChem CID 176518460) has the molecular formula C8H20ClN5 and a molecular weight of 221.74 g/mol. Its IUPAC name is 1-carbamimidoyl-2-hexylguanidine;hydrochloride.

Molecular Properties

Compound Name1-carbamimidoyl-2-hexylguanidine;hydrochloride
PubChem CID176518460
Molecular FormulaC8H20ClN5
Molecular Weight221.74 g/mol
Exact Mass221.14
IUPAC Name1-carbamimidoyl-2-hexylguanidine;hydrochloride
SMILESCl.[H]/N=C(\N)N/C(N)=N/CCCCCC
InChIInChI=1S/C8H19N5.ClH/c1-2-3-4-5-6-12-8(11)13-7(9)10;/h2-6H2,1H3,(H6,9,10,11,12,13);1H
InChIKeyIVUDUFNBXCHCOP-UHFFFAOYSA-N
XLogP0.79
TPSA100.28 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.74
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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 1-carbamimidoyl-2-hexylguanidine;hydrochloride?
The IUPAC name of 1-carbamimidoyl-2-hexylguanidine;hydrochloride (CID 176518460) is 1-carbamimidoyl-2-hexylguanidine;hydrochloride.
What is the SMILES notation for 1-carbamimidoyl-2-hexylguanidine;hydrochloride?
The canonical SMILES for 1-carbamimidoyl-2-hexylguanidine;hydrochloride is Cl.[H]/N=C(\N)N/C(N)=N/CCCCCC.
What is the InChIKey of 1-carbamimidoyl-2-hexylguanidine;hydrochloride?
The InChIKey is IVUDUFNBXCHCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N5.ClH/c1-2-3-4-5-6-12-8(11)13-7(9)10;/h2-6H2,1H3,(H6,9,10,11,12,13);1H.
What are the key properties of 1-carbamimidoyl-2-hexylguanidine;hydrochloride?
1-carbamimidoyl-2-hexylguanidine;hydrochloride has a molecular weight of 221.74 g/mol, XLogP of 0.79, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamimidoyl-2-hexylguanidine;hydrochloride is sourced from PubChem (CID 176518460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).