1,1,3,3-tetramethyl-2-(5-methylhexyl)guanidine

C12H27N3 — CID 111813185

IUPAC1,1,3,3-tetramethyl-2-(5-methylhexyl)guanidine
SMILESCC(C)CCCCN=C(N(C)C)N(C)C
InChIInChI=1S/C12H27N3/c1-11(2)9-7-8-10-13-12(14(3)4)15(5)6/h11H,7-10H2,1-6H3
InChIKeyILWBRNXCNIQSSY-UHFFFAOYSA-N
MW213.37 g/mol
LogP2.29
Rot. Bonds5

About 1,1,3,3-tetramethyl-2-(5-methylhexyl)guanidine

1,1,3,3-tetramethyl-2-(5-methylhexyl)guanidine (PubChem CID 111813185) has the molecular formula C12H27N3 and a molecular weight of 213.37 g/mol. Its IUPAC name is 1,1,3,3-tetramethyl-2-(5-methylhexyl)guanidine.

Molecular Properties

Compound Name1,1,3,3-tetramethyl-2-(5-methylhexyl)guanidine
PubChem CID111813185
Molecular FormulaC12H27N3
Molecular Weight213.37 g/mol
Exact Mass213.22
IUPAC Name1,1,3,3-tetramethyl-2-(5-methylhexyl)guanidine
SMILESCC(C)CCCCN=C(N(C)C)N(C)C
InChIInChI=1S/C12H27N3/c1-11(2)9-7-8-10-13-12(14(3)4)15(5)6/h11H,7-10H2,1-6H3
InChIKeyILWBRNXCNIQSSY-UHFFFAOYSA-N
XLogP2.29
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.37
LogP ≤ 52.29
H-Bond Donors ≤ 50
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 1,1,3,3-tetramethyl-2-(5-methylhexyl)guanidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetramethyl-2-(5-methylhexyl)guanidine?
The IUPAC name of 1,1,3,3-tetramethyl-2-(5-methylhexyl)guanidine (CID 111813185) is 1,1,3,3-tetramethyl-2-(5-methylhexyl)guanidine.
What is the SMILES notation for 1,1,3,3-tetramethyl-2-(5-methylhexyl)guanidine?
The canonical SMILES for 1,1,3,3-tetramethyl-2-(5-methylhexyl)guanidine is CC(C)CCCCN=C(N(C)C)N(C)C.
What is the InChIKey of 1,1,3,3-tetramethyl-2-(5-methylhexyl)guanidine?
The InChIKey is ILWBRNXCNIQSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3/c1-11(2)9-7-8-10-13-12(14(3)4)15(5)6/h11H,7-10H2,1-6H3.
What are the key properties of 1,1,3,3-tetramethyl-2-(5-methylhexyl)guanidine?
1,1,3,3-tetramethyl-2-(5-methylhexyl)guanidine has a molecular weight of 213.37 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetramethyl-2-(5-methylhexyl)guanidine is sourced from PubChem (CID 111813185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).