2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(7-methyloctyl)guanidine;hydroiodide

C19H38IN5 — CID 111773389

IUPAC2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(7-methyloctyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCCCC(C)C)NCCCCn1ccnc1C.I
InChIInChI=1S/C19H37N5.HI/c1-17(2)11-7-5-6-8-12-22-19(20-4)23-13-9-10-15-24-16-14-21-18(24)3;/h14,16-17H,5-13,15H2,1-4H3,(H2,20,22,23);1H
InChIKeyBRUOSLUMXLSXML-UHFFFAOYSA-N
MW463.45 g/mol
LogP4.36
Rot. Bonds12

About 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(7-methyloctyl)guanidine;hydroiodide

2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(7-methyloctyl)guanidine;hydroiodide (PubChem CID 111773389) has the molecular formula C19H38IN5 and a molecular weight of 463.45 g/mol. Its IUPAC name is 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(7-methyloctyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(7-methyloctyl)guanidine;hydroiodide
PubChem CID111773389
Molecular FormulaC19H38IN5
Molecular Weight463.45 g/mol
Exact Mass463.22
IUPAC Name2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(7-methyloctyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCCCC(C)C)NCCCCn1ccnc1C.I
InChIInChI=1S/C19H37N5.HI/c1-17(2)11-7-5-6-8-12-22-19(20-4)23-13-9-10-15-24-16-14-21-18(24)3;/h14,16-17H,5-13,15H2,1-4H3,(H2,20,22,23);1H
InChIKeyBRUOSLUMXLSXML-UHFFFAOYSA-N
XLogP4.36
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 54.36
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-methyl-1-(6-methylheptyl)imidazole
CID 176869626
1-(2-methoxyethyl)-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine
CID 111770568
2-methyl-1-(5-methylhexyl)imidazole
CID 166170762
2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111774055
2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111776950
2-methyl-1-(4-methylpentyl)imidazole
CID 20811797
1-[(3-chlorophenyl)methyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide
CID 111772853
2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111772275
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine
CID 111773412
2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111774841
2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111771623
1-ethyl-2-(2-ethylhexyl)-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide
CID 111772081

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(7-methyloctyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(7-methyloctyl)guanidine;hydroiodide (CID 111773389) is 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(7-methyloctyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(7-methyloctyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(7-methyloctyl)guanidine;hydroiodide is C/N=C(\NCCCCCCC(C)C)NCCCCn1ccnc1C.I.
What is the InChIKey of 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(7-methyloctyl)guanidine;hydroiodide?
The InChIKey is BRUOSLUMXLSXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5.HI/c1-17(2)11-7-5-6-8-12-22-19(20-4)23-13-9-10-15-24-16-14-21-18(24)3;/h14,16-17H,5-13,15H2,1-4H3,(H2,20,22,23);1H.
What are the key properties of 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(7-methyloctyl)guanidine;hydroiodide?
2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(7-methyloctyl)guanidine;hydroiodide has a molecular weight of 463.45 g/mol, XLogP of 4.36, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(7-methyloctyl)guanidine;hydroiodide is sourced from PubChem (CID 111773389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).