2-(3-ethoxy-4-methylpentyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide

C17H36IN3O — CID 109496317

IUPAC2-(3-ethoxy-4-methylpentyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\CCC(OCC)C(C)C)NCC.I
InChIInChI=1S/C17H35N3O.HI/c1-7-10-11-14-20(6)17(18-8-2)19-13-12-16(15(4)5)21-9-3;/h7,15-16H,1,8-14H2,2-6H3,(H,18,19);1H
InChIKeyMJCFKTJJJFYSTE-UHFFFAOYSA-N
MW425.40 g/mol
LogP3.92
Rot. Bonds11

About 2-(3-ethoxy-4-methylpentyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide

2-(3-ethoxy-4-methylpentyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109496317) has the molecular formula C17H36IN3O and a molecular weight of 425.40 g/mol. Its IUPAC name is 2-(3-ethoxy-4-methylpentyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-ethoxy-4-methylpentyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
PubChem CID109496317
Molecular FormulaC17H36IN3O
Molecular Weight425.40 g/mol
Exact Mass425.19
IUPAC Name2-(3-ethoxy-4-methylpentyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\CCC(OCC)C(C)C)NCC.I
InChIInChI=1S/C17H35N3O.HI/c1-7-10-11-14-20(6)17(18-8-2)19-13-12-16(15(4)5)21-9-3;/h7,15-16H,1,8-14H2,2-6H3,(H,18,19);1H
InChIKeyMJCFKTJJJFYSTE-UHFFFAOYSA-N
XLogP3.92
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(3-ethoxy-4-methylpentyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 2-(3-ethoxy-4-methylpentyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide (CID 109496317) is 2-(3-ethoxy-4-methylpentyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 2-(3-ethoxy-4-methylpentyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 2-(3-ethoxy-4-methylpentyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N\CCC(OCC)C(C)C)NCC.I.
What is the InChIKey of 2-(3-ethoxy-4-methylpentyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is MJCFKTJJJFYSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O.HI/c1-7-10-11-14-20(6)17(18-8-2)19-13-12-16(15(4)5)21-9-3;/h7,15-16H,1,8-14H2,2-6H3,(H,18,19);1H.
What are the key properties of 2-(3-ethoxy-4-methylpentyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide?
2-(3-ethoxy-4-methylpentyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 425.40 g/mol, XLogP of 3.92, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-4-methylpentyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109496317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).