1,2-dicyclohexyl-3-pyridin-1-ium-1-ylguanidine iodide

C18H29IN4 — CID 154879292

IUPAC1,2-dicyclohexyl-3-pyridin-1-ium-1-ylguanidine iodide
SMILES[I-].c1cc[n+](N/C(=N\C2CCCCC2)NC2CCCCC2)cc1
InChIInChI=1S/C18H29N4.HI/c1-4-10-16(11-5-1)19-18(20-17-12-6-2-7-13-17)21-22-14-8-3-9-15-22;/h3,8-9,14-17H,1-2,4-7,10-13H2,(H2,19,20,21);1H/q+1;/p-1
InChIKeyJIZHHKCMTZJILF-UHFFFAOYSA-M
MW428.36 g/mol
LogP0.13
Rot. Bonds3

About 1,2-dicyclohexyl-3-pyridin-1-ium-1-ylguanidine iodide

1,2-dicyclohexyl-3-pyridin-1-ium-1-ylguanidine iodide (PubChem CID 154879292) has the molecular formula C18H29IN4 and a molecular weight of 428.36 g/mol. Its IUPAC name is 1,2-dicyclohexyl-3-pyridin-1-ium-1-ylguanidine iodide.

Molecular Properties

Compound Name1,2-dicyclohexyl-3-pyridin-1-ium-1-ylguanidine iodide
PubChem CID154879292
Molecular FormulaC18H29IN4
Molecular Weight428.36 g/mol
Exact Mass428.14
IUPAC Name1,2-dicyclohexyl-3-pyridin-1-ium-1-ylguanidine iodide
SMILES[I-].c1cc[n+](N/C(=N\C2CCCCC2)NC2CCCCC2)cc1
InChIInChI=1S/C18H29N4.HI/c1-4-10-16(11-5-1)19-18(20-17-12-6-2-7-13-17)21-22-14-8-3-9-15-22;/h3,8-9,14-17H,1-2,4-7,10-13H2,(H2,19,20,21);1H/q+1;/p-1
InChIKeyJIZHHKCMTZJILF-UHFFFAOYSA-M
XLogP0.13
TPSA40.30 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-amino-3-cyclobutyl-2-cyclohexylguanidine
CID 104882648
1,2-dicyclohexyl-3-[6-[(N,N'-dicyclohexylcarbamimidoyl)amino]-2-pyridinyl]guanidine
CID 102321701
1,2-dicyclohexyl-3-phenylmethoxyguanidine
CID 10426726
1-cycloheptyl-2-cyclopentyl-3-(4-hydroxyphenyl)guanidine
CID 134121747
1,2-dicyclopentyl-3-(4-hydroxyphenyl)guanidine
CID 134121729
1-[(N,N'-dicyclohexylcarbamimidoyl)amino]ethylidene-dimethylazanium
CID 159536560
1-amino-3-cyclopentyl-2-(thian-4-yl)guanidine
CID 104888913
1,3-dicyclohexyl-2-methylguanidine;hydrochloride
CID 14771735
1-(1-aminopropan-2-yl)-2,3-dicyclohexylguanidine
CID 122691193
N-pyridin-1-ium-1-ylcyclopentanecarboxamide
CID 12925123
4-[(N,N'-dicyclohexylcarbamimidoyl)amino]benzoate
CID 163926985
carbonic acid;[[(N,N'-dicyclohexylcarbamimidoyl)amino]-(dimethylamino)methylidene]-dimethylazanium
CID 121302580

Frequently Asked Questions

What is the IUPAC name of 1,2-dicyclohexyl-3-pyridin-1-ium-1-ylguanidine iodide?
The IUPAC name of 1,2-dicyclohexyl-3-pyridin-1-ium-1-ylguanidine iodide (CID 154879292) is 1,2-dicyclohexyl-3-pyridin-1-ium-1-ylguanidine iodide.
What is the SMILES notation for 1,2-dicyclohexyl-3-pyridin-1-ium-1-ylguanidine iodide?
The canonical SMILES for 1,2-dicyclohexyl-3-pyridin-1-ium-1-ylguanidine iodide is [I-].c1cc[n+](N/C(=N\C2CCCCC2)NC2CCCCC2)cc1.
What is the InChIKey of 1,2-dicyclohexyl-3-pyridin-1-ium-1-ylguanidine iodide?
The InChIKey is JIZHHKCMTZJILF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H29N4.HI/c1-4-10-16(11-5-1)19-18(20-17-12-6-2-7-13-17)21-22-14-8-3-9-15-22;/h3,8-9,14-17H,1-2,4-7,10-13H2,(H2,19,20,21);1H/q+1;/p-1.
What are the key properties of 1,2-dicyclohexyl-3-pyridin-1-ium-1-ylguanidine iodide?
1,2-dicyclohexyl-3-pyridin-1-ium-1-ylguanidine iodide has a molecular weight of 428.36 g/mol, XLogP of 0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dicyclohexyl-3-pyridin-1-ium-1-ylguanidine iodide is sourced from PubChem (CID 154879292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).