2-[(1-methylpiperidin-3-yl)methyl]-1-octylguanidine;hydroiodide

C16H35IN4 — CID 111802035

IUPAC2-[(1-methylpiperidin-3-yl)methyl]-1-octylguanidine;hydroiodide
SMILESCCCCCCCCN/C(N)=N/CC1CCCN(C)C1.I
InChIInChI=1S/C16H34N4.HI/c1-3-4-5-6-7-8-11-18-16(17)19-13-15-10-9-12-20(2)14-15;/h15H,3-14H2,1-2H3,(H3,17,18,19);1H
InChIKeyNYIXZCMNZFVHAB-UHFFFAOYSA-N
MW410.39 g/mol
LogP3.21
Rot. Bonds9

About 2-[(1-methylpiperidin-3-yl)methyl]-1-octylguanidine;hydroiodide

2-[(1-methylpiperidin-3-yl)methyl]-1-octylguanidine;hydroiodide (PubChem CID 111802035) has the molecular formula C16H35IN4 and a molecular weight of 410.39 g/mol. Its IUPAC name is 2-[(1-methylpiperidin-3-yl)methyl]-1-octylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1-methylpiperidin-3-yl)methyl]-1-octylguanidine;hydroiodide
PubChem CID111802035
Molecular FormulaC16H35IN4
Molecular Weight410.39 g/mol
Exact Mass410.19
IUPAC Name2-[(1-methylpiperidin-3-yl)methyl]-1-octylguanidine;hydroiodide
SMILESCCCCCCCCN/C(N)=N/CC1CCCN(C)C1.I
InChIInChI=1S/C16H34N4.HI/c1-3-4-5-6-7-8-11-18-16(17)19-13-15-10-9-12-20(2)14-15;/h15H,3-14H2,1-2H3,(H3,17,18,19);1H
InChIKeyNYIXZCMNZFVHAB-UHFFFAOYSA-N
XLogP3.21
TPSA53.65 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 ≤ 53.21
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

1-hexyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111081768
1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111081760
1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111081761
1-(cyclobutylmethyl)-2-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111802069
1-(cyclobutylmethyl)-2-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111802070
1-amino-3-butyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 104884773
1-butyl-3-ethyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111761383
2-[(1,1-dioxothian-4-yl)methyl]-1-octylguanidine;hydroiodide
CID 109468034
2-(cyclopropylmethyl)-1-heptylguanidine;methanesulfonic acid
CID 24879509
2-(cyclobutylmethyl)-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111091675
2-(cyclohexylmethyl)-1-(5-pyrrolidin-1-ylpentyl)guanidine
CID 10589924
1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-propylguanidine;hydroiodide
CID 111763460

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpiperidin-3-yl)methyl]-1-octylguanidine;hydroiodide?
The IUPAC name of 2-[(1-methylpiperidin-3-yl)methyl]-1-octylguanidine;hydroiodide (CID 111802035) is 2-[(1-methylpiperidin-3-yl)methyl]-1-octylguanidine;hydroiodide.
What is the SMILES notation for 2-[(1-methylpiperidin-3-yl)methyl]-1-octylguanidine;hydroiodide?
The canonical SMILES for 2-[(1-methylpiperidin-3-yl)methyl]-1-octylguanidine;hydroiodide is CCCCCCCCN/C(N)=N/CC1CCCN(C)C1.I.
What is the InChIKey of 2-[(1-methylpiperidin-3-yl)methyl]-1-octylguanidine;hydroiodide?
The InChIKey is NYIXZCMNZFVHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4.HI/c1-3-4-5-6-7-8-11-18-16(17)19-13-15-10-9-12-20(2)14-15;/h15H,3-14H2,1-2H3,(H3,17,18,19);1H.
What are the key properties of 2-[(1-methylpiperidin-3-yl)methyl]-1-octylguanidine;hydroiodide?
2-[(1-methylpiperidin-3-yl)methyl]-1-octylguanidine;hydroiodide has a molecular weight of 410.39 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpiperidin-3-yl)methyl]-1-octylguanidine;hydroiodide is sourced from PubChem (CID 111802035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).