1-ethyl-2-(2-methylpropyl)-3-[(E)-pent-3-enyl]guanidine;hydroiodide

C12H26IN3 — CID 111587732

IUPAC1-ethyl-2-(2-methylpropyl)-3-[(E)-pent-3-enyl]guanidine;hydroiodide
SMILESC/C=C/CCN/C(=N/CC(C)C)NCC.I
InChIInChI=1S/C12H25N3.HI/c1-5-7-8-9-14-12(13-6-2)15-10-11(3)4;/h5,7,11H,6,8-10H2,1-4H3,(H2,13,14,15);1H/b7-5+;
InChIKeyDSWBULXYUVZYCK-GZOLSCHFSA-N
MW339.27 g/mol
LogP2.78
Rot. Bonds6

About 1-ethyl-2-(2-methylpropyl)-3-[(E)-pent-3-enyl]guanidine;hydroiodide

1-ethyl-2-(2-methylpropyl)-3-[(E)-pent-3-enyl]guanidine;hydroiodide (PubChem CID 111587732) has the molecular formula C12H26IN3 and a molecular weight of 339.27 g/mol. Its IUPAC name is 1-ethyl-2-(2-methylpropyl)-3-[(E)-pent-3-enyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-methylpropyl)-3-[(E)-pent-3-enyl]guanidine;hydroiodide
PubChem CID111587732
Molecular FormulaC12H26IN3
Molecular Weight339.27 g/mol
Exact Mass339.12
IUPAC Name1-ethyl-2-(2-methylpropyl)-3-[(E)-pent-3-enyl]guanidine;hydroiodide
SMILESC/C=C/CCN/C(=N/CC(C)C)NCC.I
InChIInChI=1S/C12H25N3.HI/c1-5-7-8-9-14-12(13-6-2)15-10-11(3)4;/h5,7,11H,6,8-10H2,1-4H3,(H2,13,14,15);1H/b7-5+;
InChIKeyDSWBULXYUVZYCK-GZOLSCHFSA-N
XLogP2.78
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

2-methyl-1-[(E)-pent-3-enyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111986500
2-methyl-1-[(E)-pent-3-enyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111986501
1-ethyl-3-[(E)-pent-3-enyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111986504
1-ethyl-3-[(E)-pent-3-enyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 111986505
N-[(E)-4-methylpent-2-enyl]-4,5-dihydro-1H-imidazol-2-amine
CID 60052226
1-[amino-[[(Z)-pent-2-enyl]amino]methyl]-2-methylguanidine
CID 90337090
1,1,2-Trimethyl-3-(3-methylpent-3-en-2-yl)guanidine
CID 123410965
1,2-dimethyl-3-[(Z)-undec-5-enyl]guanidine
CID 141676982
1-Cyclopent-3-en-1-yl-3-ethyl-2-(2-methylpropyl)guanidine
CID 99850634
1,2,3-Tris(cyclopenta-2,4-dien-1-ylmethyl)guanidine
CID 101487295
1-hept-6-enyl-1,2-dimethyl-3-[(E)-pent-3-enyl]guanidine;hydroiodide
CID 109484190
1,2-Dimethyl-3-(2-methylpropyl)-1-pent-4-enylguanidine;hydroiodide
CID 109495992

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methylpropyl)-3-[(E)-pent-3-enyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-methylpropyl)-3-[(E)-pent-3-enyl]guanidine;hydroiodide (CID 111587732) is 1-ethyl-2-(2-methylpropyl)-3-[(E)-pent-3-enyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-methylpropyl)-3-[(E)-pent-3-enyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-methylpropyl)-3-[(E)-pent-3-enyl]guanidine;hydroiodide is C/C=C/CCN/C(=N/CC(C)C)NCC.I.
What is the InChIKey of 1-ethyl-2-(2-methylpropyl)-3-[(E)-pent-3-enyl]guanidine;hydroiodide?
The InChIKey is DSWBULXYUVZYCK-GZOLSCHFSA-N. The full InChI is InChI=1S/C12H25N3.HI/c1-5-7-8-9-14-12(13-6-2)15-10-11(3)4;/h5,7,11H,6,8-10H2,1-4H3,(H2,13,14,15);1H/b7-5+;.
What are the key properties of 1-ethyl-2-(2-methylpropyl)-3-[(E)-pent-3-enyl]guanidine;hydroiodide?
1-ethyl-2-(2-methylpropyl)-3-[(E)-pent-3-enyl]guanidine;hydroiodide has a molecular weight of 339.27 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methylpropyl)-3-[(E)-pent-3-enyl]guanidine;hydroiodide is sourced from PubChem (CID 111587732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).