1-hept-6-enyl-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C14H27IN6 — CID 109484484

IUPAC1-hept-6-enyl-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCc1nncn1C.I
InChIInChI=1S/C14H26N6.HI/c1-5-6-7-8-9-10-19(3)14(15-2)16-11-13-18-17-12-20(13)4;/h5,12H,1,6-11H2,2-4H3,(H,15,16);1H
InChIKeyHYLCWBABANIOHF-UHFFFAOYSA-N
MW406.32 g/mol
LogP2.19
Rot. Bonds8

About 1-hept-6-enyl-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

1-hept-6-enyl-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 109484484) has the molecular formula C14H27IN6 and a molecular weight of 406.32 g/mol. Its IUPAC name is 1-hept-6-enyl-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-hept-6-enyl-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID109484484
Molecular FormulaC14H27IN6
Molecular Weight406.32 g/mol
Exact Mass406.13
IUPAC Name1-hept-6-enyl-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCc1nncn1C.I
InChIInChI=1S/C14H26N6.HI/c1-5-6-7-8-9-10-19(3)14(15-2)16-11-13-18-17-12-20(13)4;/h5,12H,1,6-11H2,2-4H3,(H,15,16);1H
InChIKeyHYLCWBABANIOHF-UHFFFAOYSA-N
XLogP2.19
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 52.19
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-hept-6-enyl-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 109483917
3-ethyl-1-hept-6-enyl-1-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 109483693
3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109482930
1,2-dimethyl-1-pent-4-enyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 109499171
1-hept-6-enyl-1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine
CID 109483115
3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483582
3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-hept-6-enyl-1-methylguanidine;hydroiodide
CID 109483316
3-(2,2-difluoroethyl)-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483768
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111292916
3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-hept-6-enyl-1,2-dimethylguanidine
CID 109482977
3-[(3,4-dimethoxyphenyl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483894
1,2-dimethyl-1-pent-4-enyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 109499111

Frequently Asked Questions

What is the IUPAC name of 1-hept-6-enyl-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-hept-6-enyl-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 109484484) is 1-hept-6-enyl-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-hept-6-enyl-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-hept-6-enyl-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is C=CCCCCCN(C)/C(=N\C)NCc1nncn1C.I.
What is the InChIKey of 1-hept-6-enyl-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is HYLCWBABANIOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N6.HI/c1-5-6-7-8-9-10-19(3)14(15-2)16-11-13-18-17-12-20(13)4;/h5,12H,1,6-11H2,2-4H3,(H,15,16);1H.
What are the key properties of 1-hept-6-enyl-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
1-hept-6-enyl-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 406.32 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hept-6-enyl-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109484484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).