1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide

C20H38IN5O2 — CID 111098606

IUPAC1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCCCCC(=O)N1CCN(C(=O)CC(C)C)CC1.I
InChIInChI=1S/C20H37N5O2.HI/c1-16(2)14-19(27)25-12-10-24(11-13-25)18(26)8-6-5-7-9-22-20(21)23-15-17(3)4;/h16H,3,5-15H2,1-2,4H3,(H3,21,22,23);1H
InChIKeySSOHRPDMNHNIQA-UHFFFAOYSA-N
MW507.46 g/mol
LogP2.36
Rot. Bonds10

About 1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide

1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide (PubChem CID 111098606) has the molecular formula C20H38IN5O2 and a molecular weight of 507.46 g/mol. Its IUPAC name is 1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
PubChem CID111098606
Molecular FormulaC20H38IN5O2
Molecular Weight507.46 g/mol
Exact Mass507.21
IUPAC Name1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCCCCC(=O)N1CCN(C(=O)CC(C)C)CC1.I
InChIInChI=1S/C20H37N5O2.HI/c1-16(2)14-19(27)25-12-10-24(11-13-25)18(26)8-6-5-7-9-22-20(21)23-15-17(3)4;/h16H,3,5-15H2,1-2,4H3,(H3,21,22,23);1H
InChIKeySSOHRPDMNHNIQA-UHFFFAOYSA-N
XLogP2.36
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.46
LogP ≤ 52.36
H-Bond Donors ≤ 52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The IUPAC name of 1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide (CID 111098606) is 1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The canonical SMILES for 1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide is C=C(C)C/N=C(\N)NCCCCCC(=O)N1CCN(C(=O)CC(C)C)CC1.I.
What is the InChIKey of 1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The InChIKey is SSOHRPDMNHNIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O2.HI/c1-16(2)14-19(27)25-12-10-24(11-13-25)18(26)8-6-5-7-9-22-20(21)23-15-17(3)4;/h16H,3,5-15H2,1-2,4H3,(H3,21,22,23);1H.
What are the key properties of 1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide has a molecular weight of 507.46 g/mol, XLogP of 2.36, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide is sourced from PubChem (CID 111098606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).