1-ethyl-2-hexyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide

C18H40IN5 — CID 111161746

IUPAC1-ethyl-2-hexyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
SMILESCCCCCC/N=C(\NCC)NCCCCN1CCN(C)CC1.I
InChIInChI=1S/C18H39N5.HI/c1-4-6-7-8-11-20-18(19-5-2)21-12-9-10-13-23-16-14-22(3)15-17-23;/h4-17H2,1-3H3,(H2,19,20,21);1H
InChIKeyQXKBNYFLFARCQA-UHFFFAOYSA-N
MW453.46 g/mol
LogP2.77
Rot. Bonds11

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

1-ethyl-2-hexyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 111161746) has the molecular formula C18H40IN5 and a molecular weight of 453.46 g/mol. Its IUPAC name is 1-ethyl-2-hexyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-hexyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
PubChem CID111161746
Molecular FormulaC18H40IN5
Molecular Weight453.46 g/mol
Exact Mass453.23
IUPAC Name1-ethyl-2-hexyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
SMILESCCCCCC/N=C(\NCC)NCCCCN1CCN(C)CC1.I
InChIInChI=1S/C18H39N5.HI/c1-4-6-7-8-11-20-18(19-5-2)21-12-9-10-13-23-16-14-22(3)15-17-23;/h4-17H2,1-3H3,(H2,19,20,21);1H
InChIKeyQXKBNYFLFARCQA-UHFFFAOYSA-N
XLogP2.77
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 52.77
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

1-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentylguanidine;hydroiodide
CID 111129108
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-pentylguanidine
CID 111130454
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111324775
2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111692843
1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111187649
2-[3-(azepan-1-yl)propyl]-1-butyl-3-ethylguanidine;hydroiodide
CID 111149811
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-hexylguanidine
CID 111161343
1-ethyl-3-pentyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111129216
2-[[ethylamino-[4-(4-methylpiperazin-1-yl)butylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365234
1,2,3-trihexylguanidine
CID 173050322
1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-pentylguanidine
CID 111129371
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-hexylguanidine
CID 111567285

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-hexyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-hexyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide (CID 111161746) is 1-ethyl-2-hexyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-hexyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-hexyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide is CCCCCC/N=C(\NCC)NCCCCN1CCN(C)CC1.I.
What is the InChIKey of 1-ethyl-2-hexyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The InChIKey is QXKBNYFLFARCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N5.HI/c1-4-6-7-8-11-20-18(19-5-2)21-12-9-10-13-23-16-14-22(3)15-17-23;/h4-17H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-hexyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
1-ethyl-2-hexyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 453.46 g/mol, XLogP of 2.77, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-hexyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111161746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).