1-hexyl-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

C16H35IN4 — CID 111161818

IUPAC1-hexyl-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCCCCCN/C(=N\C)NCC1CCN(CCC)C1.I
InChIInChI=1S/C16H34N4.HI/c1-4-6-7-8-10-18-16(17-3)19-13-15-9-12-20(14-15)11-5-2;/h15H,4-14H2,1-3H3,(H2,17,18,19);1H
InChIKeyOXSSFGQAUNKROE-UHFFFAOYSA-N
MW410.39 g/mol
LogP3.08
Rot. Bonds9

About 1-hexyl-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

1-hexyl-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111161818) has the molecular formula C16H35IN4 and a molecular weight of 410.39 g/mol. Its IUPAC name is 1-hexyl-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-hexyl-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111161818
Molecular FormulaC16H35IN4
Molecular Weight410.39 g/mol
Exact Mass410.19
IUPAC Name1-hexyl-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCCCCCN/C(=N\C)NCC1CCN(CCC)C1.I
InChIInChI=1S/C16H34N4.HI/c1-4-6-7-8-10-18-16(17-3)19-13-15-9-12-20(14-15)11-5-2;/h15H,4-14H2,1-3H3,(H2,17,18,19);1H
InChIKeyOXSSFGQAUNKROE-UHFFFAOYSA-N
XLogP3.08
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-nonylguanidine
CID 111386207
1-(3-cyclopentylpropyl)-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111947200
2-methyl-1-(2-piperidin-1-ylethyl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111417008
2-methyl-1-pentyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111130530
1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111781367
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111716986
1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387727
2-methyl-1-(5-methylhexan-2-yl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111203587
2-methyl-1-(2-methylsulfanylethyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111346268
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111883271
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111533356
2-methyl-1-[(1-propylpyrrolidin-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192209

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-hexyl-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (CID 111161818) is 1-hexyl-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-hexyl-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-hexyl-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is CCCCCCN/C(=N\C)NCC1CCN(CCC)C1.I.
What is the InChIKey of 1-hexyl-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is OXSSFGQAUNKROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4.HI/c1-4-6-7-8-10-18-16(17-3)19-13-15-9-12-20(14-15)11-5-2;/h15H,4-14H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-hexyl-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
1-hexyl-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 410.39 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111161818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).