1-[4-(diethylamino)butyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide

C13H29IN4 — CID 110980504

IUPAC1-[4-(diethylamino)butyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCCCCN(CC)CC.I
InChIInChI=1S/C13H28N4.HI/c1-5-10-15-13(14-4)16-11-8-9-12-17(6-2)7-3;/h5H,1,6-12H2,2-4H3,(H2,14,15,16);1H
InChIKeyIIEUKAILFBXZAS-UHFFFAOYSA-N
MW368.31 g/mol
LogP2.08
Rot. Bonds9

About 1-[4-(diethylamino)butyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide

1-[4-(diethylamino)butyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide (PubChem CID 110980504) has the molecular formula C13H29IN4 and a molecular weight of 368.31 g/mol. Its IUPAC name is 1-[4-(diethylamino)butyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[4-(diethylamino)butyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
PubChem CID110980504
Molecular FormulaC13H29IN4
Molecular Weight368.31 g/mol
Exact Mass368.14
IUPAC Name1-[4-(diethylamino)butyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCCCCN(CC)CC.I
InChIInChI=1S/C13H28N4.HI/c1-5-10-15-13(14-4)16-11-8-9-12-17(6-2)7-3;/h5H,1,6-12H2,2-4H3,(H2,14,15,16);1H
InChIKeyIIEUKAILFBXZAS-UHFFFAOYSA-N
XLogP2.08
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 52.08
H-Bond Donors ≤ 52
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-Allyl-3-(4-aminobutyl)guanidine
CID 135469301
2,3-Di(propan-2-yl)-1,1-bis(prop-2-enyl)guanidine
CID 11528677
2-Methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982048
2-Methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-prop-2-enylguanidine
CID 110982049
1-Ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925863
1-Ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-prop-2-enylguanidine
CID 136925864
1-Butyl-3-(2-fluoroprop-2-enyl)-2-methyl-1-propylguanidine
CID 166131719
2-(diethylamino)-6-(prop-2-enylamino)-1H-1,3,5-triazine-4-thione
CID 17841721
1,1,2,3-Tetrakis(prop-2-enyl)guanidine
CID 21753361
1,2-Bis(prop-2-enyl)-1-propylguanidine
CID 23281969
1,2,3-Tris(prop-2-enyl)-1-propylguanidine
CID 53891653
N-pentyl-1-prop-2-enyl-4,5-dihydroimidazol-2-amine
CID 70555211

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)butyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-[4-(diethylamino)butyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide (CID 110980504) is 1-[4-(diethylamino)butyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-[4-(diethylamino)butyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-[4-(diethylamino)butyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\C)NCCCCN(CC)CC.I.
What is the InChIKey of 1-[4-(diethylamino)butyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is IIEUKAILFBXZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4.HI/c1-5-10-15-13(14-4)16-11-8-9-12-17(6-2)7-3;/h5H,1,6-12H2,2-4H3,(H2,14,15,16);1H.
What are the key properties of 1-[4-(diethylamino)butyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
1-[4-(diethylamino)butyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 368.31 g/mol, XLogP of 2.08, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)butyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 110980504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).