1-[3-(diethylamino)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide

C12H27IN4 — CID 111025405

IUPAC1-[3-(diethylamino)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCCN(CC)CC.I
InChIInChI=1S/C12H26N4.HI/c1-5-16(6-2)9-7-8-14-12(13)15-10-11(3)4;/h3,5-10H2,1-2,4H3,(H3,13,14,15);1H
InChIKeyXULNBBXXJWOSDX-UHFFFAOYSA-N
MW354.28 g/mol
LogP1.82
Rot. Bonds8

About 1-[3-(diethylamino)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide

1-[3-(diethylamino)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide (PubChem CID 111025405) has the molecular formula C12H27IN4 and a molecular weight of 354.28 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
PubChem CID111025405
Molecular FormulaC12H27IN4
Molecular Weight354.28 g/mol
Exact Mass354.13
IUPAC Name1-[3-(diethylamino)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCCN(CC)CC.I
InChIInChI=1S/C12H26N4.HI/c1-5-16(6-2)9-7-8-14-12(13)15-10-11(3)4;/h3,5-10H2,1-2,4H3,(H3,13,14,15);1H
InChIKeyXULNBBXXJWOSDX-UHFFFAOYSA-N
XLogP1.82
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 51.82
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-[3-(diethylamino)propyl]-2-(2-methylprop-2-enyl)guanidine
CID 111025406
1-[3-(dipropylamino)propyl]-2-(2-methylprop-2-enyl)guanidine
CID 111077469
1-[2-[ethyl(propyl)amino]ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111600598
2-(2-methylprop-2-enyl)-1-octylguanidine;hydroiodide
CID 109394322
N,N-diethyl-3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111054612
1-(4,4-dimethylpentyl)-2-(2-methylprop-2-enyl)guanidine
CID 111637998
2-methyl-N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]propanamide;hydroiodide
CID 109467818
tert-butyl N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide
CID 111100682
2-(2-methylprop-2-enyl)-1-(4-propan-2-yloxybutyl)guanidine;hydroiodide
CID 110029234
1-[4-(N-methylanilino)butyl]-2-(2-methylprop-2-enyl)guanidine
CID 111078637
3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111077930
2-butyl-1-[2-(diethylamino)ethyl]guanidine
CID 111022666

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(diethylamino)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide (CID 111025405) is 1-[3-(diethylamino)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(diethylamino)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide is C=C(C)C/N=C(\N)NCCCN(CC)CC.I.
What is the InChIKey of 1-[3-(diethylamino)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The InChIKey is XULNBBXXJWOSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4.HI/c1-5-16(6-2)9-7-8-14-12(13)15-10-11(3)4;/h3,5-10H2,1-2,4H3,(H3,13,14,15);1H.
What are the key properties of 1-[3-(diethylamino)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
1-[3-(diethylamino)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide has a molecular weight of 354.28 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide is sourced from PubChem (CID 111025405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).