2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

C19H42IN5 — CID 111415228

IUPAC2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCCCCN(C)C)NCCN1CCCCC1.I
InChIInChI=1S/C19H41N5.HI/c1-4-20-19(22-14-18-24-16-11-8-12-17-24)21-13-9-6-5-7-10-15-23(2)3;/h4-18H2,1-3H3,(H2,20,21,22);1H
InChIKeyIUZATHHKCALNPX-UHFFFAOYSA-N
MW467.48 g/mol
LogP3.16
Rot. Bonds12

About 2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111415228) has the molecular formula C19H42IN5 and a molecular weight of 467.48 g/mol. Its IUPAC name is 2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111415228
Molecular FormulaC19H42IN5
Molecular Weight467.48 g/mol
Exact Mass467.25
IUPAC Name2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCCCCN(C)C)NCCN1CCCCC1.I
InChIInChI=1S/C19H41N5.HI/c1-4-20-19(22-14-18-24-16-11-8-12-17-24)21-13-9-6-5-7-10-15-23(2)3;/h4-18H2,1-3H3,(H2,20,21,22);1H
InChIKeyIUZATHHKCALNPX-UHFFFAOYSA-N
XLogP3.16
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(azepan-1-yl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188192
2-[3-(azepan-1-yl)propyl]-1-butyl-3-ethylguanidine;hydroiodide
CID 111149811
1-[7-(dimethylamino)heptyl]-3-ethyl-2-pentylguanidine;hydroiodide
CID 111129406
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111248500
1-ethyl-2-(3-methylsulfonylpropyl)-3-(2-piperidin-1-ylethyl)guanidine
CID 111415167
2-[3-(dimethylamino)propyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387833
1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111417055
2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343884
1-ethyl-3-(2-methoxyethyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 110939989
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111324775
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111652857
1-ethyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415707

Frequently Asked Questions

What is the IUPAC name of 2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (CID 111415228) is 2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\CCCCCCCN(C)C)NCCN1CCCCC1.I.
What is the InChIKey of 2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is IUZATHHKCALNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41N5.HI/c1-4-20-19(22-14-18-24-16-11-8-12-17-24)21-13-9-6-5-7-10-15-23(2)3;/h4-18H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 467.48 g/mol, XLogP of 3.16, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111415228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).