2-carbamimidoyl-1-methyl-1-pentylguanidine;hydrochloride

C8H20ClN5 — CID 176525741

IUPAC2-carbamimidoyl-1-methyl-1-pentylguanidine;hydrochloride
SMILESCl.[H]/N=C(N)/N=C(\N)N(C)CCCCC
InChIInChI=1S/C8H19N5.ClH/c1-3-4-5-6-13(2)8(11)12-7(9)10;/h3-6H2,1-2H3,(H5,9,10,11,12);1H
InChIKeyIUXQPEWIAJLYIL-UHFFFAOYSA-N
MW221.74 g/mol
LogP0.74
Rot. Bonds4

About 2-carbamimidoyl-1-methyl-1-pentylguanidine;hydrochloride

2-carbamimidoyl-1-methyl-1-pentylguanidine;hydrochloride (PubChem CID 176525741) has the molecular formula C8H20ClN5 and a molecular weight of 221.74 g/mol. Its IUPAC name is 2-carbamimidoyl-1-methyl-1-pentylguanidine;hydrochloride.

Molecular Properties

Compound Name2-carbamimidoyl-1-methyl-1-pentylguanidine;hydrochloride
PubChem CID176525741
Molecular FormulaC8H20ClN5
Molecular Weight221.74 g/mol
Exact Mass221.14
IUPAC Name2-carbamimidoyl-1-methyl-1-pentylguanidine;hydrochloride
SMILESCl.[H]/N=C(N)/N=C(\N)N(C)CCCCC
InChIInChI=1S/C8H19N5.ClH/c1-3-4-5-6-13(2)8(11)12-7(9)10;/h3-6H2,1-2H3,(H5,9,10,11,12);1H
InChIKeyIUXQPEWIAJLYIL-UHFFFAOYSA-N
XLogP0.74
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.74
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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-carbamimidoyl-1-methyl-1-pentylguanidine;hydrochloride?
The IUPAC name of 2-carbamimidoyl-1-methyl-1-pentylguanidine;hydrochloride (CID 176525741) is 2-carbamimidoyl-1-methyl-1-pentylguanidine;hydrochloride.
What is the SMILES notation for 2-carbamimidoyl-1-methyl-1-pentylguanidine;hydrochloride?
The canonical SMILES for 2-carbamimidoyl-1-methyl-1-pentylguanidine;hydrochloride is Cl.[H]/N=C(N)/N=C(\N)N(C)CCCCC.
What is the InChIKey of 2-carbamimidoyl-1-methyl-1-pentylguanidine;hydrochloride?
The InChIKey is IUXQPEWIAJLYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N5.ClH/c1-3-4-5-6-13(2)8(11)12-7(9)10;/h3-6H2,1-2H3,(H5,9,10,11,12);1H.
What are the key properties of 2-carbamimidoyl-1-methyl-1-pentylguanidine;hydrochloride?
2-carbamimidoyl-1-methyl-1-pentylguanidine;hydrochloride has a molecular weight of 221.74 g/mol, XLogP of 0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamimidoyl-1-methyl-1-pentylguanidine;hydrochloride is sourced from PubChem (CID 176525741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).