1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide

C16H33IN6 — CID 111512042

IUPAC1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N/CCn1cnnc1CC)NCC.I
InChIInChI=1S/C16H32N6.HI/c1-5-8-9-10-14(4)20-16(17-7-3)18-11-12-22-13-19-21-15(22)6-2;/h13-14H,5-12H2,1-4H3,(H2,17,18,20);1H
InChIKeyRBPPJWBUXWVPIO-UHFFFAOYSA-N
MW436.39 g/mol
LogP2.98
Rot. Bonds10

About 1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide

1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide (PubChem CID 111512042) has the molecular formula C16H33IN6 and a molecular weight of 436.39 g/mol. Its IUPAC name is 1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide
PubChem CID111512042
Molecular FormulaC16H33IN6
Molecular Weight436.39 g/mol
Exact Mass436.18
IUPAC Name1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N/CCn1cnnc1CC)NCC.I
InChIInChI=1S/C16H32N6.HI/c1-5-8-9-10-14(4)20-16(17-7-3)18-11-12-22-13-19-21-15(22)6-2;/h13-14H,5-12H2,1-4H3,(H2,17,18,20);1H
InChIKeyRBPPJWBUXWVPIO-UHFFFAOYSA-N
XLogP2.98
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 52.98
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-(3-ethoxypropyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-octan-2-ylguanidine
CID 111512572
1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111511459
2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-octan-2-ylguanidine
CID 111512568
1-[5-(diethylamino)pentan-2-yl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136923467
1-butan-2-yl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111492115
1-cyclopropyl-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111495550
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-phenylbutyl)guanidine;hydroiodide
CID 111699126
1-[5-(diethylamino)pentan-2-yl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111509804
2-butyl-1-[1-(4-ethylphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111515631
1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]guanidine
CID 111518055
1-ethyl-3-heptan-2-yl-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111195219
2-[2-(4-butoxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111701183

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide (CID 111512042) is 1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide is CCCCCC(C)N/C(=N/CCn1cnnc1CC)NCC.I.
What is the InChIKey of 1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide?
The InChIKey is RBPPJWBUXWVPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N6.HI/c1-5-8-9-10-14(4)20-16(17-7-3)18-11-12-22-13-19-21-15(22)6-2;/h13-14H,5-12H2,1-4H3,(H2,17,18,20);1H.
What are the key properties of 1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide?
1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide has a molecular weight of 436.39 g/mol, XLogP of 2.98, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111512042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).