1,2-dimethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine;hydroiodide

C18H38IN5 — CID 109497229

IUPAC1,2-dimethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCC(C(C)C)N1CCN(C)CC1.I
InChIInChI=1S/C18H37N5.HI/c1-7-8-9-10-22(6)18(19-4)20-15-17(16(2)3)23-13-11-21(5)12-14-23;/h7,16-17H,1,8-15H2,2-6H3,(H,19,20);1H
InChIKeyFGBOAQLUAGYEPP-UHFFFAOYSA-N
MW451.44 g/mol
LogP2.35
Rot. Bonds8

About 1,2-dimethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine;hydroiodide

1,2-dimethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109497229) has the molecular formula C18H38IN5 and a molecular weight of 451.44 g/mol. Its IUPAC name is 1,2-dimethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine;hydroiodide
PubChem CID109497229
Molecular FormulaC18H38IN5
Molecular Weight451.44 g/mol
Exact Mass451.22
IUPAC Name1,2-dimethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCC(C(C)C)N1CCN(C)CC1.I
InChIInChI=1S/C18H37N5.HI/c1-7-8-9-10-22(6)18(19-4)20-15-17(16(2)3)23-13-11-21(5)12-14-23;/h7,16-17H,1,8-15H2,2-6H3,(H,19,20);1H
InChIKeyFGBOAQLUAGYEPP-UHFFFAOYSA-N
XLogP2.35
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 52.35
H-Bond Donors ≤ 51
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 1,2-dimethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine;hydroiodide (CID 109497229) is 1,2-dimethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N\C)NCC(C(C)C)N1CCN(C)CC1.I.
What is the InChIKey of 1,2-dimethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is FGBOAQLUAGYEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N5.HI/c1-7-8-9-10-22(6)18(19-4)20-15-17(16(2)3)23-13-11-21(5)12-14-23;/h7,16-17H,1,8-15H2,2-6H3,(H,19,20);1H.
What are the key properties of 1,2-dimethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine;hydroiodide?
1,2-dimethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 451.44 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109497229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).