1-ethyl-2-(2-ethylhexyl)-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide

C19H38IN5 — CID 111772081

IUPAC1-ethyl-2-(2-ethylhexyl)-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide
SMILESCCCCC(CC)C/N=C(\NCC)NCCCCn1ccnc1C.I
InChIInChI=1S/C19H37N5.HI/c1-5-8-11-18(6-2)16-23-19(20-7-3)22-12-9-10-14-24-15-13-21-17(24)4;/h13,15,18H,5-12,14,16H2,1-4H3,(H2,20,22,23);1H
InChIKeyPZIVNECTIASEGJ-UHFFFAOYSA-N
MW463.45 g/mol
LogP4.36
Rot. Bonds12

About 1-ethyl-2-(2-ethylhexyl)-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide

1-ethyl-2-(2-ethylhexyl)-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide (PubChem CID 111772081) has the molecular formula C19H38IN5 and a molecular weight of 463.45 g/mol. Its IUPAC name is 1-ethyl-2-(2-ethylhexyl)-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-ethylhexyl)-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide
PubChem CID111772081
Molecular FormulaC19H38IN5
Molecular Weight463.45 g/mol
Exact Mass463.22
IUPAC Name1-ethyl-2-(2-ethylhexyl)-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide
SMILESCCCCC(CC)C/N=C(\NCC)NCCCCn1ccnc1C.I
InChIInChI=1S/C19H37N5.HI/c1-5-8-11-18(6-2)16-23-19(20-7-3)22-12-9-10-14-24-15-13-21-17(24)4;/h13,15,18H,5-12,14,16H2,1-4H3,(H2,20,22,23);1H
InChIKeyPZIVNECTIASEGJ-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-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide
CID 109493155
1-ethyl-2-[4-(2-methylimidazol-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473233
1-butyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111464850
1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenylpropyl)guanidine
CID 111773266
1-ethyl-3-heptan-2-yl-2-[4-(2-methylimidazol-1-yl)butyl]guanidine
CID 111773194
1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenoxypropyl)guanidine
CID 111776992
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide
CID 111776393
1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983062
1-ethyl-2-(2-ethylhexyl)-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111127850
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide
CID 111774387
2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(7-methyloctyl)guanidine;hydroiodide
CID 111773389
1-ethyl-2-(2-ethylhexyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111127889

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-ethylhexyl)-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-ethylhexyl)-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide (CID 111772081) is 1-ethyl-2-(2-ethylhexyl)-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-ethylhexyl)-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-ethylhexyl)-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide is CCCCC(CC)C/N=C(\NCC)NCCCCn1ccnc1C.I.
What is the InChIKey of 1-ethyl-2-(2-ethylhexyl)-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide?
The InChIKey is PZIVNECTIASEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5.HI/c1-5-8-11-18(6-2)16-23-19(20-7-3)22-12-9-10-14-24-15-13-21-17(24)4;/h13,15,18H,5-12,14,16H2,1-4H3,(H2,20,22,23);1H.
What are the key properties of 1-ethyl-2-(2-ethylhexyl)-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide?
1-ethyl-2-(2-ethylhexyl)-3-[4-(2-methylimidazol-1-yl)butyl]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 1-ethyl-2-(2-ethylhexyl)-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111772081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).