2-methyl-1-(7-methyloctyl)-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide

C18H39IN4 — CID 111762920

IUPAC2-methyl-1-(7-methyloctyl)-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCCCC(C)C)NCC1CCCN(C)C1.I
InChIInChI=1S/C18H38N4.HI/c1-16(2)10-7-5-6-8-12-20-18(19-3)21-14-17-11-9-13-22(4)15-17;/h16-17H,5-15H2,1-4H3,(H2,19,20,21);1H
InChIKeyVGQQKXFGSNQVHN-UHFFFAOYSA-N
MW438.44 g/mol
LogP3.72
Rot. Bonds9

About 2-methyl-1-(7-methyloctyl)-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide

2-methyl-1-(7-methyloctyl)-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111762920) has the molecular formula C18H39IN4 and a molecular weight of 438.44 g/mol. Its IUPAC name is 2-methyl-1-(7-methyloctyl)-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(7-methyloctyl)-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111762920
Molecular FormulaC18H39IN4
Molecular Weight438.44 g/mol
Exact Mass438.22
IUPAC Name2-methyl-1-(7-methyloctyl)-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCCCC(C)C)NCC1CCCN(C)C1.I
InChIInChI=1S/C18H38N4.HI/c1-16(2)10-7-5-6-8-12-20-18(19-3)21-14-17-11-9-13-22(4)15-17;/h16-17H,5-15H2,1-4H3,(H2,19,20,21);1H
InChIKeyVGQQKXFGSNQVHN-UHFFFAOYSA-N
XLogP3.72
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 53.72
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-(7-methyloctyl)-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111204761
2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-nonylguanidine
CID 111386207
1-(2-methoxyethyl)-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111758540
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(7-methyloctyl)guanidine;hydroiodide
CID 111204601
2-methyl-1-pentyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111129391
1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 109482868
2-methyl-1-(5-methylhexyl)-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111579931
1-(cyclopropylmethyl)-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111870502
2-methyl-1-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-propylguanidine;hydroiodide
CID 111228410
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111692587
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111768034
1-hexyl-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111161818

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(7-methyloctyl)-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(7-methyloctyl)-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide (CID 111762920) is 2-methyl-1-(7-methyloctyl)-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(7-methyloctyl)-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(7-methyloctyl)-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCCCCCCC(C)C)NCC1CCCN(C)C1.I.
What is the InChIKey of 2-methyl-1-(7-methyloctyl)-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is VGQQKXFGSNQVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4.HI/c1-16(2)10-7-5-6-8-12-20-18(19-3)21-14-17-11-9-13-22(4)15-17;/h16-17H,5-15H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-(7-methyloctyl)-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide?
2-methyl-1-(7-methyloctyl)-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 438.44 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(7-methyloctyl)-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111762920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).