1-(cyclooctylmethyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

C19H36IN5 — CID 111951288

IUPAC1-(cyclooctylmethyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCC1CCCCCCC1.I
InChIInChI=1S/C19H35N5.HI/c1-5-20-19(21-13-17-11-9-7-6-8-10-12-17)22-14-18-15(2)23-24(4)16(18)3;/h17H,5-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyYQOCVRNLVDYHBS-UHFFFAOYSA-N
MW461.44 g/mol
LogP4.07
Rot. Bonds5

About 1-(cyclooctylmethyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-(cyclooctylmethyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111951288) has the molecular formula C19H36IN5 and a molecular weight of 461.44 g/mol. Its IUPAC name is 1-(cyclooctylmethyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclooctylmethyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111951288
Molecular FormulaC19H36IN5
Molecular Weight461.44 g/mol
Exact Mass461.20
IUPAC Name1-(cyclooctylmethyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCC1CCCCCCC1.I
InChIInChI=1S/C19H35N5.HI/c1-5-20-19(21-13-17-11-9-7-6-8-10-12-17)22-14-18-15(2)23-24(4)16(18)3;/h17H,5-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyYQOCVRNLVDYHBS-UHFFFAOYSA-N
XLogP4.07
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952681
1,3-diethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111465939
1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111953176
1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950939
1-ethyl-3-prop-2-ynyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111950612
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952988
1-(3-ethoxypropyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782664
1-ethyl-3-(2-methylcyclopropyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952321
1-(2-bromoprop-2-enyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 119151592
1-ethyl-3-(2-methylsulfanylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111785408
1-ethyl-3-(2-ethylsulfonylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951784
1-ethyl-3-(4-pyrrolidin-1-ylbutyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952253

Frequently Asked Questions

What is the IUPAC name of 1-(cyclooctylmethyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(cyclooctylmethyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111951288) is 1-(cyclooctylmethyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclooctylmethyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(cyclooctylmethyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1c(C)nn(C)c1C)NCC1CCCCCCC1.I.
What is the InChIKey of 1-(cyclooctylmethyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is YQOCVRNLVDYHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5.HI/c1-5-20-19(21-13-17-11-9-7-6-8-10-12-17)22-14-18-15(2)23-24(4)16(18)3;/h17H,5-14H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-(cyclooctylmethyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1-(cyclooctylmethyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 461.44 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclooctylmethyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111951288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).