1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]-1-pent-4-enylguanidine;hydroiodide

C14H30IN3O — CID 109497223

IUPAC1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/C)NCCOCC(C)C.I
InChIInChI=1S/C14H29N3O.HI/c1-6-7-8-10-17(5)14(15-4)16-9-11-18-12-13(2)3;/h6,13H,1,7-12H2,2-5H3,(H,15,16);1H
InChIKeyLRRBYUIKRAUVQJ-UHFFFAOYSA-N
MW383.32 g/mol
LogP2.75
Rot. Bonds9

About 1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]-1-pent-4-enylguanidine;hydroiodide

1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109497223) has the molecular formula C14H30IN3O and a molecular weight of 383.32 g/mol. Its IUPAC name is 1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]-1-pent-4-enylguanidine;hydroiodide
PubChem CID109497223
Molecular FormulaC14H30IN3O
Molecular Weight383.32 g/mol
Exact Mass383.14
IUPAC Name1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/C)NCCOCC(C)C.I
InChIInChI=1S/C14H29N3O.HI/c1-6-7-8-10-17(5)14(15-4)16-9-11-18-12-13(2)3;/h6,13H,1,7-12H2,2-5H3,(H,15,16);1H
InChIKeyLRRBYUIKRAUVQJ-UHFFFAOYSA-N
XLogP2.75
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 52.75
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 1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]-1-pent-4-enylguanidine;hydroiodide (CID 109497223) is 1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N/C)NCCOCC(C)C.I.
What is the InChIKey of 1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is LRRBYUIKRAUVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O.HI/c1-6-7-8-10-17(5)14(15-4)16-9-11-18-12-13(2)3;/h6,13H,1,7-12H2,2-5H3,(H,15,16);1H.
What are the key properties of 1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]-1-pent-4-enylguanidine;hydroiodide?
1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 383.32 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109497223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).