2-[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine;hydrochloride

C11H22ClN3 — CID 134131693

IUPAC2-[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine;hydrochloride
SMILESCC(C)=CCC/C(C)=C/CN=C(N)N.Cl
InChIInChI=1S/C11H21N3.ClH/c1-9(2)5-4-6-10(3)7-8-14-11(12)13;/h5,7H,4,6,8H2,1-3H3,(H4,12,13,14);1H/b10-7+;
InChIKeySJYVZMMATMMMFH-HCUGZAAXSA-N
MW231.77 g/mol
LogP2.37
Rot. Bonds5

About 2-[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine;hydrochloride

2-[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine;hydrochloride (PubChem CID 134131693) has the molecular formula C11H22ClN3 and a molecular weight of 231.77 g/mol. Its IUPAC name is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine;hydrochloride
PubChem CID134131693
Molecular FormulaC11H22ClN3
Molecular Weight231.77 g/mol
Exact Mass231.15
IUPAC Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine;hydrochloride
SMILESCC(C)=CCC/C(C)=C/CN=C(N)N.Cl
InChIInChI=1S/C11H21N3.ClH/c1-9(2)5-4-6-10(3)7-8-14-11(12)13;/h5,7H,4,6,8H2,1-3H3,(H4,12,13,14);1H/b10-7+;
InChIKeySJYVZMMATMMMFH-HCUGZAAXSA-N
XLogP2.37
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.77
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine;hydrochloride?
The IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine;hydrochloride (CID 134131693) is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine;hydrochloride.
What is the SMILES notation for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine;hydrochloride?
The canonical SMILES for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine;hydrochloride is CC(C)=CCC/C(C)=C/CN=C(N)N.Cl.
What is the InChIKey of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine;hydrochloride?
The InChIKey is SJYVZMMATMMMFH-HCUGZAAXSA-N. The full InChI is InChI=1S/C11H21N3.ClH/c1-9(2)5-4-6-10(3)7-8-14-11(12)13;/h5,7H,4,6,8H2,1-3H3,(H4,12,13,14);1H/b10-7+;.
What are the key properties of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine;hydrochloride?
2-[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine;hydrochloride has a molecular weight of 231.77 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine;hydrochloride is sourced from PubChem (CID 134131693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).