2,3-diethyl-1-hept-6-enyl-1-methylguanidine

C13H27N3 — CID 109483443

IUPAC2,3-diethyl-1-hept-6-enyl-1-methylguanidine
SMILESC=CCCCCCN(C)/C(=N\CC)NCC
InChIInChI=1S/C13H27N3/c1-5-8-9-10-11-12-16(4)13(14-6-2)15-7-3/h5H,1,6-12H2,2-4H3,(H,14,15)
InChIKeyAMTPIKMKCDNZQC-UHFFFAOYSA-N
MW225.38 g/mol
LogP2.65
Rot. Bonds8

About 2,3-diethyl-1-hept-6-enyl-1-methylguanidine

2,3-diethyl-1-hept-6-enyl-1-methylguanidine (PubChem CID 109483443) has the molecular formula C13H27N3 and a molecular weight of 225.38 g/mol. Its IUPAC name is 2,3-diethyl-1-hept-6-enyl-1-methylguanidine.

Molecular Properties

Compound Name2,3-diethyl-1-hept-6-enyl-1-methylguanidine
PubChem CID109483443
Molecular FormulaC13H27N3
Molecular Weight225.38 g/mol
Exact Mass225.22
IUPAC Name2,3-diethyl-1-hept-6-enyl-1-methylguanidine
SMILESC=CCCCCCN(C)/C(=N\CC)NCC
InChIInChI=1S/C13H27N3/c1-5-8-9-10-11-12-16(4)13(14-6-2)15-7-3/h5H,1,6-12H2,2-4H3,(H,14,15)
InChIKeyAMTPIKMKCDNZQC-UHFFFAOYSA-N
XLogP2.65
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 52.65
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 2,3-diethyl-1-hept-6-enyl-1-methylguanidine?
The IUPAC name of 2,3-diethyl-1-hept-6-enyl-1-methylguanidine (CID 109483443) is 2,3-diethyl-1-hept-6-enyl-1-methylguanidine.
What is the SMILES notation for 2,3-diethyl-1-hept-6-enyl-1-methylguanidine?
The canonical SMILES for 2,3-diethyl-1-hept-6-enyl-1-methylguanidine is C=CCCCCCN(C)/C(=N\CC)NCC.
What is the InChIKey of 2,3-diethyl-1-hept-6-enyl-1-methylguanidine?
The InChIKey is AMTPIKMKCDNZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3/c1-5-8-9-10-11-12-16(4)13(14-6-2)15-7-3/h5H,1,6-12H2,2-4H3,(H,14,15).
What are the key properties of 2,3-diethyl-1-hept-6-enyl-1-methylguanidine?
2,3-diethyl-1-hept-6-enyl-1-methylguanidine has a molecular weight of 225.38 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethyl-1-hept-6-enyl-1-methylguanidine is sourced from PubChem (CID 109483443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).