1,1,3,3-tetrakis(3-methylbutyl)guanidine

C21H45N3 — CID 121302630

IUPAC1,1,3,3-tetrakis(3-methylbutyl)guanidine
SMILES[H]N=C(N(CCC(C)C)CCC(C)C)N(CCC(C)C)CCC(C)C
InChIInChI=1S/C21H45N3/c1-17(2)9-13-23(14-10-18(3)4)21(22)24(15-11-19(5)6)16-12-20(7)8/h17-20,22H,9-16H2,1-8H3
InChIKeyPMYGIRCJQBUKGX-UHFFFAOYSA-N
MW339.61 g/mol
LogP5.71
Rot. Bonds12

About 1,1,3,3-tetrakis(3-methylbutyl)guanidine

1,1,3,3-tetrakis(3-methylbutyl)guanidine (PubChem CID 121302630) has the molecular formula C21H45N3 and a molecular weight of 339.61 g/mol. Its IUPAC name is 1,1,3,3-tetrakis(3-methylbutyl)guanidine.

Molecular Properties

Compound Name1,1,3,3-tetrakis(3-methylbutyl)guanidine
PubChem CID121302630
Molecular FormulaC21H45N3
Molecular Weight339.61 g/mol
Exact Mass339.36
IUPAC Name1,1,3,3-tetrakis(3-methylbutyl)guanidine
SMILES[H]N=C(N(CCC(C)C)CCC(C)C)N(CCC(C)C)CCC(C)C
InChIInChI=1S/C21H45N3/c1-17(2)9-13-23(14-10-18(3)4)21(22)24(15-11-19(5)6)16-12-20(7)8/h17-20,22H,9-16H2,1-8H3
InChIKeyPMYGIRCJQBUKGX-UHFFFAOYSA-N
XLogP5.71
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.61
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 1,1,3,3-tetrakis(3-methylbutyl)guanidine?
The IUPAC name of 1,1,3,3-tetrakis(3-methylbutyl)guanidine (CID 121302630) is 1,1,3,3-tetrakis(3-methylbutyl)guanidine.
What is the SMILES notation for 1,1,3,3-tetrakis(3-methylbutyl)guanidine?
The canonical SMILES for 1,1,3,3-tetrakis(3-methylbutyl)guanidine is [H]N=C(N(CCC(C)C)CCC(C)C)N(CCC(C)C)CCC(C)C.
What is the InChIKey of 1,1,3,3-tetrakis(3-methylbutyl)guanidine?
The InChIKey is PMYGIRCJQBUKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45N3/c1-17(2)9-13-23(14-10-18(3)4)21(22)24(15-11-19(5)6)16-12-20(7)8/h17-20,22H,9-16H2,1-8H3.
What are the key properties of 1,1,3,3-tetrakis(3-methylbutyl)guanidine?
1,1,3,3-tetrakis(3-methylbutyl)guanidine has a molecular weight of 339.61 g/mol, XLogP of 5.71, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetrakis(3-methylbutyl)guanidine is sourced from PubChem (CID 121302630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).