1-butyl-1-hexylguanidine

C11H25N3 — CID 19006608

IUPAC1-butyl-1-hexylguanidine
SMILES[H]/N=C(\N)N(CCCC)CCCCCC
InChIInChI=1S/C11H25N3/c1-3-5-7-8-10-14(11(12)13)9-6-4-2/h3-10H2,1-2H3,(H3,12,13)
InChIKeyYZMCNXGWDRYXMF-UHFFFAOYSA-N
MW199.34 g/mol
LogP2.56
Rot. Bonds8

About 1-butyl-1-hexylguanidine

1-butyl-1-hexylguanidine (PubChem CID 19006608) has the molecular formula C11H25N3 and a molecular weight of 199.34 g/mol. Its IUPAC name is 1-butyl-1-hexylguanidine.

Molecular Properties

Compound Name1-butyl-1-hexylguanidine
PubChem CID19006608
Molecular FormulaC11H25N3
Molecular Weight199.34 g/mol
Exact Mass199.20
IUPAC Name1-butyl-1-hexylguanidine
SMILES[H]/N=C(\N)N(CCCC)CCCCCC
InChIInChI=1S/C11H25N3/c1-3-5-7-8-10-14(11(12)13)9-6-4-2/h3-10H2,1-2H3,(H3,12,13)
InChIKeyYZMCNXGWDRYXMF-UHFFFAOYSA-N
XLogP2.56
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.56
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-hexylguanidine?
The IUPAC name of 1-butyl-1-hexylguanidine (CID 19006608) is 1-butyl-1-hexylguanidine.
What is the SMILES notation for 1-butyl-1-hexylguanidine?
The canonical SMILES for 1-butyl-1-hexylguanidine is [H]/N=C(\N)N(CCCC)CCCCCC.
What is the InChIKey of 1-butyl-1-hexylguanidine?
The InChIKey is YZMCNXGWDRYXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3/c1-3-5-7-8-10-14(11(12)13)9-6-4-2/h3-10H2,1-2H3,(H3,12,13).
What are the key properties of 1-butyl-1-hexylguanidine?
1-butyl-1-hexylguanidine has a molecular weight of 199.34 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-hexylguanidine is sourced from PubChem (CID 19006608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).