1-carbamimidoyl-1-hex-5-en-2-ylguanidine;hydrochloride

C8H18ClN5 — CID 24839367

IUPAC1-carbamimidoyl-1-hex-5-en-2-ylguanidine;hydrochloride
SMILESCl.[H]/N=C(\N)N(/C(N)=N/[H])C(C)CCC=C
InChIInChI=1S/C8H17N5.ClH/c1-3-4-5-6(2)13(7(9)10)8(11)12;/h3,6H,1,4-5H2,2H3,(H3,9,10)(H3,11,12);1H
InChIKeyAFJQUPHDMGYQFC-UHFFFAOYSA-N
MW219.72 g/mol
LogP0.85
Rot. Bonds4

About 1-carbamimidoyl-1-hex-5-en-2-ylguanidine;hydrochloride

1-carbamimidoyl-1-hex-5-en-2-ylguanidine;hydrochloride (PubChem CID 24839367) has the molecular formula C8H18ClN5 and a molecular weight of 219.72 g/mol. Its IUPAC name is 1-carbamimidoyl-1-hex-5-en-2-ylguanidine;hydrochloride.

Molecular Properties

Compound Name1-carbamimidoyl-1-hex-5-en-2-ylguanidine;hydrochloride
PubChem CID24839367
Molecular FormulaC8H18ClN5
Molecular Weight219.72 g/mol
Exact Mass219.13
IUPAC Name1-carbamimidoyl-1-hex-5-en-2-ylguanidine;hydrochloride
SMILESCl.[H]/N=C(\N)N(/C(N)=N/[H])C(C)CCC=C
InChIInChI=1S/C8H17N5.ClH/c1-3-4-5-6(2)13(7(9)10)8(11)12;/h3,6H,1,4-5H2,2H3,(H3,9,10)(H3,11,12);1H
InChIKeyAFJQUPHDMGYQFC-UHFFFAOYSA-N
XLogP0.85
TPSA102.98 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.72
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Butan-2-yl-1-carbamimidoyl-3-methyl-3-(4-methylpent-4-enyl)guanidine
CID 123984689
1-Carbamimidoyl-1-hex-5-en-2-ylguanidine
CID 24839368

Frequently Asked Questions

What is the IUPAC name of 1-carbamimidoyl-1-hex-5-en-2-ylguanidine;hydrochloride?
The IUPAC name of 1-carbamimidoyl-1-hex-5-en-2-ylguanidine;hydrochloride (CID 24839367) is 1-carbamimidoyl-1-hex-5-en-2-ylguanidine;hydrochloride.
What is the SMILES notation for 1-carbamimidoyl-1-hex-5-en-2-ylguanidine;hydrochloride?
The canonical SMILES for 1-carbamimidoyl-1-hex-5-en-2-ylguanidine;hydrochloride is Cl.[H]/N=C(\N)N(/C(N)=N/[H])C(C)CCC=C.
What is the InChIKey of 1-carbamimidoyl-1-hex-5-en-2-ylguanidine;hydrochloride?
The InChIKey is AFJQUPHDMGYQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N5.ClH/c1-3-4-5-6(2)13(7(9)10)8(11)12;/h3,6H,1,4-5H2,2H3,(H3,9,10)(H3,11,12);1H.
What are the key properties of 1-carbamimidoyl-1-hex-5-en-2-ylguanidine;hydrochloride?
1-carbamimidoyl-1-hex-5-en-2-ylguanidine;hydrochloride has a molecular weight of 219.72 g/mol, XLogP of 0.85, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamimidoyl-1-hex-5-en-2-ylguanidine;hydrochloride is sourced from PubChem (CID 24839367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).