3-butyl-1-hept-6-enyl-1,2-dimethylguanidine

C14H29N3 — CID 109483891

IUPAC3-butyl-1-hept-6-enyl-1,2-dimethylguanidine
SMILESC=CCCCCCN(C)/C(=N/C)NCCCC
InChIInChI=1S/C14H29N3/c1-5-7-9-10-11-13-17(4)14(15-3)16-12-8-6-2/h5H,1,6-13H2,2-4H3,(H,15,16)
InChIKeyXHPZQWGKJGERND-UHFFFAOYSA-N
MW239.41 g/mol
LogP3.04
Rot. Bonds9

About 3-butyl-1-hept-6-enyl-1,2-dimethylguanidine

3-butyl-1-hept-6-enyl-1,2-dimethylguanidine (PubChem CID 109483891) has the molecular formula C14H29N3 and a molecular weight of 239.41 g/mol. Its IUPAC name is 3-butyl-1-hept-6-enyl-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-butyl-1-hept-6-enyl-1,2-dimethylguanidine
PubChem CID109483891
Molecular FormulaC14H29N3
Molecular Weight239.41 g/mol
Exact Mass239.24
IUPAC Name3-butyl-1-hept-6-enyl-1,2-dimethylguanidine
SMILESC=CCCCCCN(C)/C(=N/C)NCCCC
InChIInChI=1S/C14H29N3/c1-5-7-9-10-11-13-17(4)14(15-3)16-12-8-6-2/h5H,1,6-13H2,2-4H3,(H,15,16)
InChIKeyXHPZQWGKJGERND-UHFFFAOYSA-N
XLogP3.04
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.41
LogP ≤ 53.04
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-hept-6-enyl-1,2-dimethylguanidine?
The IUPAC name of 3-butyl-1-hept-6-enyl-1,2-dimethylguanidine (CID 109483891) is 3-butyl-1-hept-6-enyl-1,2-dimethylguanidine.
What is the SMILES notation for 3-butyl-1-hept-6-enyl-1,2-dimethylguanidine?
The canonical SMILES for 3-butyl-1-hept-6-enyl-1,2-dimethylguanidine is C=CCCCCCN(C)/C(=N/C)NCCCC.
What is the InChIKey of 3-butyl-1-hept-6-enyl-1,2-dimethylguanidine?
The InChIKey is XHPZQWGKJGERND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3/c1-5-7-9-10-11-13-17(4)14(15-3)16-12-8-6-2/h5H,1,6-13H2,2-4H3,(H,15,16).
What are the key properties of 3-butyl-1-hept-6-enyl-1,2-dimethylguanidine?
3-butyl-1-hept-6-enyl-1,2-dimethylguanidine has a molecular weight of 239.41 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-hept-6-enyl-1,2-dimethylguanidine is sourced from PubChem (CID 109483891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).