1,1,3,3-tetrabutyl-2-(2-ethylhexyl)guanidine

C25H53N3 — CID 87357703

IUPAC1,1,3,3-tetrabutyl-2-(2-ethylhexyl)guanidine
SMILESCCCCC(CC)CN=C(N(CCCC)CCCC)N(CCCC)CCCC
InChIInChI=1S/C25H53N3/c1-7-13-18-24(12-6)23-26-25(27(19-14-8-2)20-15-9-3)28(21-16-10-4)22-17-11-5/h24H,7-23H2,1-6H3
InChIKeyQQDLWZJMMCNPLU-UHFFFAOYSA-N
MW395.72 g/mol
LogP7.36
Rot. Bonds18

About 1,1,3,3-tetrabutyl-2-(2-ethylhexyl)guanidine

1,1,3,3-tetrabutyl-2-(2-ethylhexyl)guanidine (PubChem CID 87357703) has the molecular formula C25H53N3 and a molecular weight of 395.72 g/mol. Its IUPAC name is 1,1,3,3-tetrabutyl-2-(2-ethylhexyl)guanidine.

Molecular Properties

Compound Name1,1,3,3-tetrabutyl-2-(2-ethylhexyl)guanidine
PubChem CID87357703
Molecular FormulaC25H53N3
Molecular Weight395.72 g/mol
Exact Mass395.42
IUPAC Name1,1,3,3-tetrabutyl-2-(2-ethylhexyl)guanidine
SMILESCCCCC(CC)CN=C(N(CCCC)CCCC)N(CCCC)CCCC
InChIInChI=1S/C25H53N3/c1-7-13-18-24(12-6)23-26-25(27(19-14-8-2)20-15-9-3)28(21-16-10-4)22-17-11-5/h24H,7-23H2,1-6H3
InChIKeyQQDLWZJMMCNPLU-UHFFFAOYSA-N
XLogP7.36
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.72
LogP ≤ 57.36
H-Bond Donors ≤ 50
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-tetrabutyl-2-(2-ethylhexyl)guanidine?
The IUPAC name of 1,1,3,3-tetrabutyl-2-(2-ethylhexyl)guanidine (CID 87357703) is 1,1,3,3-tetrabutyl-2-(2-ethylhexyl)guanidine.
What is the SMILES notation for 1,1,3,3-tetrabutyl-2-(2-ethylhexyl)guanidine?
The canonical SMILES for 1,1,3,3-tetrabutyl-2-(2-ethylhexyl)guanidine is CCCCC(CC)CN=C(N(CCCC)CCCC)N(CCCC)CCCC.
What is the InChIKey of 1,1,3,3-tetrabutyl-2-(2-ethylhexyl)guanidine?
The InChIKey is QQDLWZJMMCNPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H53N3/c1-7-13-18-24(12-6)23-26-25(27(19-14-8-2)20-15-9-3)28(21-16-10-4)22-17-11-5/h24H,7-23H2,1-6H3.
What are the key properties of 1,1,3,3-tetrabutyl-2-(2-ethylhexyl)guanidine?
1,1,3,3-tetrabutyl-2-(2-ethylhexyl)guanidine has a molecular weight of 395.72 g/mol, XLogP of 7.36, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetrabutyl-2-(2-ethylhexyl)guanidine is sourced from PubChem (CID 87357703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).