3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-hept-6-enyl-1-methylguanidine;hydroiodide

C17H33IN6 — CID 109483316

IUPAC3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-hept-6-enyl-1-methylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/CCn1cnnc1CC)NCC.I
InChIInChI=1S/C17H32N6.HI/c1-5-8-9-10-11-13-22(4)17(18-7-3)19-12-14-23-15-20-21-16(23)6-2;/h5,15H,1,6-14H2,2-4H3,(H,18,19);1H
InChIKeyIEPNTMFFQQUYLH-UHFFFAOYSA-N
MW448.40 g/mol
LogP3.10
Rot. Bonds11

About 3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-hept-6-enyl-1-methylguanidine;hydroiodide

3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-hept-6-enyl-1-methylguanidine;hydroiodide (PubChem CID 109483316) has the molecular formula C17H33IN6 and a molecular weight of 448.40 g/mol. Its IUPAC name is 3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-hept-6-enyl-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-hept-6-enyl-1-methylguanidine;hydroiodide
PubChem CID109483316
Molecular FormulaC17H33IN6
Molecular Weight448.40 g/mol
Exact Mass448.18
IUPAC Name3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-hept-6-enyl-1-methylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/CCn1cnnc1CC)NCC.I
InChIInChI=1S/C17H32N6.HI/c1-5-8-9-10-11-13-22(4)17(18-7-3)19-12-14-23-15-20-21-16(23)6-2;/h5,15H,1,6-14H2,2-4H3,(H,18,19);1H
InChIKeyIEPNTMFFQQUYLH-UHFFFAOYSA-N
XLogP3.10
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 53.10
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

3-ethyl-1-hept-6-enyl-1-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 109483693
1,2-dibutyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide
CID 111511127
3-ethyl-1-hept-6-enyl-1-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 109483220
1-benzyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-3-prop-2-enylguanidine
CID 136924475
1-[2-(4-chlorophenoxy)ethyl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-3-prop-2-enylguanidine;hydroiodide
CID 136923605
1-hept-6-enyl-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 109484484
1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide
CID 111520704
1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)guanidine
CID 111511134
1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine
CID 111514980
3-ethyl-1-methyl-1-pent-4-enyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 109498151
3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109484122
tert-butyl N-[1-[[N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109412175

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-hept-6-enyl-1-methylguanidine;hydroiodide?
The IUPAC name of 3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-hept-6-enyl-1-methylguanidine;hydroiodide (CID 109483316) is 3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-hept-6-enyl-1-methylguanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-hept-6-enyl-1-methylguanidine;hydroiodide?
The canonical SMILES for 3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-hept-6-enyl-1-methylguanidine;hydroiodide is C=CCCCCCN(C)/C(=N/CCn1cnnc1CC)NCC.I.
What is the InChIKey of 3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-hept-6-enyl-1-methylguanidine;hydroiodide?
The InChIKey is IEPNTMFFQQUYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N6.HI/c1-5-8-9-10-11-13-22(4)17(18-7-3)19-12-14-23-15-20-21-16(23)6-2;/h5,15H,1,6-14H2,2-4H3,(H,18,19);1H.
What are the key properties of 3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-hept-6-enyl-1-methylguanidine;hydroiodide?
3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-hept-6-enyl-1-methylguanidine;hydroiodide has a molecular weight of 448.40 g/mol, XLogP of 3.10, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-hept-6-enyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 109483316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).