2-(2-octyldodecyl)guanidine

C21H45N3 — CID 139725194

IUPAC2-(2-octyldodecyl)guanidine
SMILESCCCCCCCCCCC(CCCCCCCC)CN=C(N)N
InChIInChI=1S/C21H45N3/c1-3-5-7-9-11-12-14-16-18-20(19-24-21(22)23)17-15-13-10-8-6-4-2/h20H,3-19H2,1-2H3,(H4,22,23,24)
InChIKeyOUFUADZHFXIPCT-UHFFFAOYSA-N
MW339.61 g/mol
LogP6.16
Rot. Bonds18

About 2-(2-octyldodecyl)guanidine

2-(2-octyldodecyl)guanidine (PubChem CID 139725194) has the molecular formula C21H45N3 and a molecular weight of 339.61 g/mol. Its IUPAC name is 2-(2-octyldodecyl)guanidine.

Molecular Properties

Compound Name2-(2-octyldodecyl)guanidine
PubChem CID139725194
Molecular FormulaC21H45N3
Molecular Weight339.61 g/mol
Exact Mass339.36
IUPAC Name2-(2-octyldodecyl)guanidine
SMILESCCCCCCCCCCC(CCCCCCCC)CN=C(N)N
InChIInChI=1S/C21H45N3/c1-3-5-7-9-11-12-14-16-18-20(19-24-21(22)23)17-15-13-10-8-6-4-2/h20H,3-19H2,1-2H3,(H4,22,23,24)
InChIKeyOUFUADZHFXIPCT-UHFFFAOYSA-N
XLogP6.16
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.61
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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'}

Analyze 2-(2-octyldodecyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[N'-[4-[[amino-[[N'-(2-ethylheptyl)carbamimidoyl]amino]methylidene]amino]butyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;hydrochloride
CID 90672022
1-(2-Ethylhexyl)biguanide hydrochloride
CID 11970420
1-(2-Ethylhexyl)biguanide
CID 11970421
(2-Ethylhexyl)guanidine monohydrochloride
CID 3015407
1-[N'-[4-[[amino-[[N'-(2-ethylheptyl)carbamimidoyl]amino]methylidene]amino]butyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine
CID 90672023
Unii-968M8wfc7B
CID 92039665
2-(2-Ethylhexyl)guanidine
CID 3015408
2-(2-Cyclohexylethyl)guanidine
CID 3756512
2-(11-Methyldodecyl)guanidine;hydrochloride
CID 11659146
2-(11-Methyldodecyl)guanidine
CID 11659147
2-(6-Methylheptyl)guanidine
CID 14349467
2-(5-Methyl-4-propan-2-ylhexyl)guanidine
CID 18721936

Frequently Asked Questions

What is the IUPAC name of 2-(2-octyldodecyl)guanidine?
The IUPAC name of 2-(2-octyldodecyl)guanidine (CID 139725194) is 2-(2-octyldodecyl)guanidine.
What is the SMILES notation for 2-(2-octyldodecyl)guanidine?
The canonical SMILES for 2-(2-octyldodecyl)guanidine is CCCCCCCCCCC(CCCCCCCC)CN=C(N)N.
What is the InChIKey of 2-(2-octyldodecyl)guanidine?
The InChIKey is OUFUADZHFXIPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45N3/c1-3-5-7-9-11-12-14-16-18-20(19-24-21(22)23)17-15-13-10-8-6-4-2/h20H,3-19H2,1-2H3,(H4,22,23,24).
What are the key properties of 2-(2-octyldodecyl)guanidine?
2-(2-octyldodecyl)guanidine has a molecular weight of 339.61 g/mol, XLogP of 6.16, 18 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-octyldodecyl)guanidine is sourced from PubChem (CID 139725194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).