1-hept-6-enyl-1,2-dimethyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide

C19H29IN6 — CID 109483786

IUPAC1-hept-6-enyl-1,2-dimethyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCc1cccc(-c2ncn[nH]2)c1.I
InChIInChI=1S/C19H28N6.HI/c1-4-5-6-7-8-12-25(3)19(20-2)21-14-16-10-9-11-17(13-16)18-22-15-23-24-18;/h4,9-11,13,15H,1,5-8,12,14H2,2-3H3,(H,20,21)(H,22,23,24);1H
InChIKeyYLCKVHMERKMNRJ-UHFFFAOYSA-N
MW468.39 g/mol
LogP3.84
Rot. Bonds9

About 1-hept-6-enyl-1,2-dimethyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide

1-hept-6-enyl-1,2-dimethyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 109483786) has the molecular formula C19H29IN6 and a molecular weight of 468.39 g/mol. Its IUPAC name is 1-hept-6-enyl-1,2-dimethyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-hept-6-enyl-1,2-dimethyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID109483786
Molecular FormulaC19H29IN6
Molecular Weight468.39 g/mol
Exact Mass468.15
IUPAC Name1-hept-6-enyl-1,2-dimethyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCc1cccc(-c2ncn[nH]2)c1.I
InChIInChI=1S/C19H28N6.HI/c1-4-5-6-7-8-12-25(3)19(20-2)21-14-16-10-9-11-17(13-16)18-22-15-23-24-18;/h4,9-11,13,15H,1,5-8,12,14H2,2-3H3,(H,20,21)(H,22,23,24);1H
InChIKeyYLCKVHMERKMNRJ-UHFFFAOYSA-N
XLogP3.84
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.39
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 109497830
3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498530
3-[(3-ethoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109495831
3-[(3,4-dimethoxyphenyl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483894
N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 109497163
3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497476
3-[[3-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498049
N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]prop-2-enamide
CID 139018828
1-hept-6-enyl-1,2-dimethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 109484528
3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-N-methylbenzamide
CID 109496049
1,2-dimethyl-1-pent-4-enyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 109497041
1-hept-6-enyl-3-[(6-methoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine
CID 109483739

Frequently Asked Questions

What is the IUPAC name of 1-hept-6-enyl-1,2-dimethyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-hept-6-enyl-1,2-dimethyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide (CID 109483786) is 1-hept-6-enyl-1,2-dimethyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-hept-6-enyl-1,2-dimethyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-hept-6-enyl-1,2-dimethyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide is C=CCCCCCN(C)/C(=N\C)NCc1cccc(-c2ncn[nH]2)c1.I.
What is the InChIKey of 1-hept-6-enyl-1,2-dimethyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is YLCKVHMERKMNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6.HI/c1-4-5-6-7-8-12-25(3)19(20-2)21-14-16-10-9-11-17(13-16)18-22-15-23-24-18;/h4,9-11,13,15H,1,5-8,12,14H2,2-3H3,(H,20,21)(H,22,23,24);1H.
What are the key properties of 1-hept-6-enyl-1,2-dimethyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
1-hept-6-enyl-1,2-dimethyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 468.39 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hept-6-enyl-1,2-dimethyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109483786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).