1,2-dicyclohexyl-1-(11-methyldodecyl)guanidine

C26H51N3 — CID 21252391

IUPAC1,2-dicyclohexyl-1-(11-methyldodecyl)guanidine
SMILESCC(C)CCCCCCCCCCN(/C(N)=N/C1CCCCC1)C1CCCCC1
InChIInChI=1S/C26H51N3/c1-23(2)17-11-7-5-3-4-6-8-16-22-29(25-20-14-10-15-21-25)26(27)28-24-18-12-9-13-19-24/h23-25H,3-22H2,1-2H3,(H2,27,28)
InChIKeyMIAKGVPJEJJPEB-UHFFFAOYSA-N
MW405.72 g/mol
LogP7.44
Rot. Bonds13

About 1,2-dicyclohexyl-1-(11-methyldodecyl)guanidine

1,2-dicyclohexyl-1-(11-methyldodecyl)guanidine (PubChem CID 21252391) has the molecular formula C26H51N3 and a molecular weight of 405.72 g/mol. Its IUPAC name is 1,2-dicyclohexyl-1-(11-methyldodecyl)guanidine.

Molecular Properties

Compound Name1,2-dicyclohexyl-1-(11-methyldodecyl)guanidine
PubChem CID21252391
Molecular FormulaC26H51N3
Molecular Weight405.72 g/mol
Exact Mass405.41
IUPAC Name1,2-dicyclohexyl-1-(11-methyldodecyl)guanidine
SMILESCC(C)CCCCCCCCCCN(/C(N)=N/C1CCCCC1)C1CCCCC1
InChIInChI=1S/C26H51N3/c1-23(2)17-11-7-5-3-4-6-8-16-22-29(25-20-14-10-15-21-25)26(27)28-24-18-12-9-13-19-24/h23-25H,3-22H2,1-2H3,(H2,27,28)
InChIKeyMIAKGVPJEJJPEB-UHFFFAOYSA-N
XLogP7.44
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.72
LogP ≤ 57.44
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dicyclohexyl-1-(11-methyldodecyl)guanidine?
The IUPAC name of 1,2-dicyclohexyl-1-(11-methyldodecyl)guanidine (CID 21252391) is 1,2-dicyclohexyl-1-(11-methyldodecyl)guanidine.
What is the SMILES notation for 1,2-dicyclohexyl-1-(11-methyldodecyl)guanidine?
The canonical SMILES for 1,2-dicyclohexyl-1-(11-methyldodecyl)guanidine is CC(C)CCCCCCCCCCN(/C(N)=N/C1CCCCC1)C1CCCCC1.
What is the InChIKey of 1,2-dicyclohexyl-1-(11-methyldodecyl)guanidine?
The InChIKey is MIAKGVPJEJJPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51N3/c1-23(2)17-11-7-5-3-4-6-8-16-22-29(25-20-14-10-15-21-25)26(27)28-24-18-12-9-13-19-24/h23-25H,3-22H2,1-2H3,(H2,27,28).
What are the key properties of 1,2-dicyclohexyl-1-(11-methyldodecyl)guanidine?
1,2-dicyclohexyl-1-(11-methyldodecyl)guanidine has a molecular weight of 405.72 g/mol, XLogP of 7.44, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dicyclohexyl-1-(11-methyldodecyl)guanidine is sourced from PubChem (CID 21252391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).