3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-1-hept-6-enyl-1-methylguanidine

C18H36N4 — CID 109482983

IUPAC3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-1-hept-6-enyl-1-methylguanidine
SMILESC=CCCCCCN(C)/C(=N/CC1CCN(CC)C1)NCC
InChIInChI=1S/C18H36N4/c1-5-8-9-10-11-13-21(4)18(19-6-2)20-15-17-12-14-22(7-3)16-17/h5,17H,1,6-16H2,2-4H3,(H,19,20)
InChIKeyIKQVCFYSALINPH-UHFFFAOYSA-N
MW308.51 g/mol
LogP2.97
Rot. Bonds10

About 3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-1-hept-6-enyl-1-methylguanidine

3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-1-hept-6-enyl-1-methylguanidine (PubChem CID 109482983) has the molecular formula C18H36N4 and a molecular weight of 308.51 g/mol. Its IUPAC name is 3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-1-hept-6-enyl-1-methylguanidine.

Molecular Properties

Compound Name3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-1-hept-6-enyl-1-methylguanidine
PubChem CID109482983
Molecular FormulaC18H36N4
Molecular Weight308.51 g/mol
Exact Mass308.29
IUPAC Name3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-1-hept-6-enyl-1-methylguanidine
SMILESC=CCCCCCN(C)/C(=N/CC1CCN(CC)C1)NCC
InChIInChI=1S/C18H36N4/c1-5-8-9-10-11-13-21(4)18(19-6-2)20-15-17-12-14-22(7-3)16-17/h5,17H,1,6-16H2,2-4H3,(H,19,20)
InChIKeyIKQVCFYSALINPH-UHFFFAOYSA-N
XLogP2.97
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.51
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-1-hept-6-enyl-1-methylguanidine?
The IUPAC name of 3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-1-hept-6-enyl-1-methylguanidine (CID 109482983) is 3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-1-hept-6-enyl-1-methylguanidine.
What is the SMILES notation for 3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-1-hept-6-enyl-1-methylguanidine?
The canonical SMILES for 3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-1-hept-6-enyl-1-methylguanidine is C=CCCCCCN(C)/C(=N/CC1CCN(CC)C1)NCC.
What is the InChIKey of 3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-1-hept-6-enyl-1-methylguanidine?
The InChIKey is IKQVCFYSALINPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4/c1-5-8-9-10-11-13-21(4)18(19-6-2)20-15-17-12-14-22(7-3)16-17/h5,17H,1,6-16H2,2-4H3,(H,19,20).
What are the key properties of 3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-1-hept-6-enyl-1-methylguanidine?
3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-1-hept-6-enyl-1-methylguanidine has a molecular weight of 308.51 g/mol, XLogP of 2.97, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-1-hept-6-enyl-1-methylguanidine is sourced from PubChem (CID 109482983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).