1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(E)-pent-3-enyl]guanidine;hydroiodide

C13H26IN3O — CID 109381419

IUPAC1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(E)-pent-3-enyl]guanidine;hydroiodide
SMILESC/C=C/CCN/C(=N\C)N(C)CC1CCOC1.I
InChIInChI=1S/C13H25N3O.HI/c1-4-5-6-8-15-13(14-2)16(3)10-12-7-9-17-11-12;/h4-5,12H,6-11H2,1-3H3,(H,14,15);1H/b5-4+;
InChIKeyYNSVEJWNIWBUNB-FXRZFVDSSA-N
MW367.28 g/mol
LogP2.11
Rot. Bonds5

About 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(E)-pent-3-enyl]guanidine;hydroiodide

1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(E)-pent-3-enyl]guanidine;hydroiodide (PubChem CID 109381419) has the molecular formula C13H26IN3O and a molecular weight of 367.28 g/mol. Its IUPAC name is 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(E)-pent-3-enyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(E)-pent-3-enyl]guanidine;hydroiodide
PubChem CID109381419
Molecular FormulaC13H26IN3O
Molecular Weight367.28 g/mol
Exact Mass367.11
IUPAC Name1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(E)-pent-3-enyl]guanidine;hydroiodide
SMILESC/C=C/CCN/C(=N\C)N(C)CC1CCOC1.I
InChIInChI=1S/C13H25N3O.HI/c1-4-5-6-8-15-13(14-2)16(3)10-12-7-9-17-11-12;/h4-5,12H,6-11H2,1-3H3,(H,14,15);1H/b5-4+;
InChIKeyYNSVEJWNIWBUNB-FXRZFVDSSA-N
XLogP2.11
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 52.11
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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Related Compounds

1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(E)-pent-3-enyl]guanidine
CID 109381420
2-[2-(Cyclohexen-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381997
3-Ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-prop-2-enylguanidine;hydroiodide
CID 109382139
3-Ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-prop-2-enylguanidine
CID 109382140
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-prop-2-enylguanidine;hydroiodide
CID 109382927
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-prop-2-enylguanidine
CID 109382928
3-[2-(Cyclohexen-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383951
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(E)-pent-3-enyl]guanidine;hydroiodide
CID 109384131
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(E)-pent-3-enyl]guanidine
CID 109384132
3-[2-(Cyclopenten-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385136
3-[2-(Cyclopenten-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109385137
2-[2-(Cyclopenten-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386090

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(E)-pent-3-enyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(E)-pent-3-enyl]guanidine;hydroiodide (CID 109381419) is 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(E)-pent-3-enyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(E)-pent-3-enyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(E)-pent-3-enyl]guanidine;hydroiodide is C/C=C/CCN/C(=N\C)N(C)CC1CCOC1.I.
What is the InChIKey of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(E)-pent-3-enyl]guanidine;hydroiodide?
The InChIKey is YNSVEJWNIWBUNB-FXRZFVDSSA-N. The full InChI is InChI=1S/C13H25N3O.HI/c1-4-5-6-8-15-13(14-2)16(3)10-12-7-9-17-11-12;/h4-5,12H,6-11H2,1-3H3,(H,14,15);1H/b5-4+;.
What are the key properties of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(E)-pent-3-enyl]guanidine;hydroiodide?
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(E)-pent-3-enyl]guanidine;hydroiodide has a molecular weight of 367.28 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(E)-pent-3-enyl]guanidine;hydroiodide is sourced from PubChem (CID 109381419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).