1,2-dimethyl-1-pent-4-enyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide

C14H27IN6 — CID 109499111

IUPAC1,2-dimethyl-1-pent-4-enyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCCCCn1cnnc1.I
InChIInChI=1S/C14H26N6.HI/c1-4-5-7-10-19(3)14(15-2)16-9-6-8-11-20-12-17-18-13-20;/h4,12-13H,1,5-11H2,2-3H3,(H,15,16);1H
InChIKeyLAEKLKCBEYTMRF-UHFFFAOYSA-N
MW406.32 g/mol
LogP2.15
Rot. Bonds9

About 1,2-dimethyl-1-pent-4-enyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide

1,2-dimethyl-1-pent-4-enyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide (PubChem CID 109499111) has the molecular formula C14H27IN6 and a molecular weight of 406.32 g/mol. Its IUPAC name is 1,2-dimethyl-1-pent-4-enyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-1-pent-4-enyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
PubChem CID109499111
Molecular FormulaC14H27IN6
Molecular Weight406.32 g/mol
Exact Mass406.13
IUPAC Name1,2-dimethyl-1-pent-4-enyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCCCCn1cnnc1.I
InChIInChI=1S/C14H26N6.HI/c1-4-5-7-10-19(3)14(15-2)16-9-6-8-11-20-12-17-18-13-20;/h4,12-13H,1,5-11H2,2-3H3,(H,15,16);1H
InChIKeyLAEKLKCBEYTMRF-UHFFFAOYSA-N
XLogP2.15
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-pent-4-enyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 109499112
3-(3-imidazol-1-ylpropyl)-1,2-dimethyl-1-pent-4-enylguanidine
CID 109497567
3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497508
3-[2-[ethyl(methyl)amino]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498005
1,2-dimethyl-1-pent-4-enyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 109496114
3-(4-ethoxybutyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497993
3-[3-(benzimidazol-1-yl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497650
3-(4,4-dimethylpentyl)-1,2-dimethyl-1-pent-4-enylguanidine
CID 109499166
3-butyl-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483890
1,2-dimethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-1-pent-4-enylguanidine
CID 109497601
3-(2-ethoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109499097
3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-hept-6-enyl-1,2-dimethylguanidine
CID 109482977

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-pent-4-enyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-1-pent-4-enyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide (CID 109499111) is 1,2-dimethyl-1-pent-4-enyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-1-pent-4-enyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-1-pent-4-enyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide is C=CCCCN(C)/C(=N\C)NCCCCn1cnnc1.I.
What is the InChIKey of 1,2-dimethyl-1-pent-4-enyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?
The InChIKey is LAEKLKCBEYTMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N6.HI/c1-4-5-7-10-19(3)14(15-2)16-9-6-8-11-20-12-17-18-13-20;/h4,12-13H,1,5-11H2,2-3H3,(H,15,16);1H.
What are the key properties of 1,2-dimethyl-1-pent-4-enyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?
1,2-dimethyl-1-pent-4-enyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide has a molecular weight of 406.32 g/mol, XLogP of 2.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-pent-4-enyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 109499111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).