3-[4-(diethylamino)butyl]-1-hept-6-enyl-1,2-dimethylguanidine

C18H38N4 — CID 109483425

IUPAC3-[4-(diethylamino)butyl]-1-hept-6-enyl-1,2-dimethylguanidine
SMILESC=CCCCCCN(C)/C(=N/C)NCCCCN(CC)CC
InChIInChI=1S/C18H38N4/c1-6-9-10-11-13-16-21(5)18(19-4)20-15-12-14-17-22(7-2)8-3/h6H,1,7-17H2,2-5H3,(H,19,20)
InChIKeyCGLKFMCBHPYVCB-UHFFFAOYSA-N
MW310.53 g/mol
LogP3.36
Rot. Bonds13

About 3-[4-(diethylamino)butyl]-1-hept-6-enyl-1,2-dimethylguanidine

3-[4-(diethylamino)butyl]-1-hept-6-enyl-1,2-dimethylguanidine (PubChem CID 109483425) has the molecular formula C18H38N4 and a molecular weight of 310.53 g/mol. Its IUPAC name is 3-[4-(diethylamino)butyl]-1-hept-6-enyl-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[4-(diethylamino)butyl]-1-hept-6-enyl-1,2-dimethylguanidine
PubChem CID109483425
Molecular FormulaC18H38N4
Molecular Weight310.53 g/mol
Exact Mass310.31
IUPAC Name3-[4-(diethylamino)butyl]-1-hept-6-enyl-1,2-dimethylguanidine
SMILESC=CCCCCCN(C)/C(=N/C)NCCCCN(CC)CC
InChIInChI=1S/C18H38N4/c1-6-9-10-11-13-16-21(5)18(19-4)20-15-12-14-17-22(7-2)8-3/h6H,1,7-17H2,2-5H3,(H,19,20)
InChIKeyCGLKFMCBHPYVCB-UHFFFAOYSA-N
XLogP3.36
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.53
LogP ≤ 53.36
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-[4-(diethylamino)butyl]-1-hept-6-enyl-1,2-dimethylguanidine?
The IUPAC name of 3-[4-(diethylamino)butyl]-1-hept-6-enyl-1,2-dimethylguanidine (CID 109483425) is 3-[4-(diethylamino)butyl]-1-hept-6-enyl-1,2-dimethylguanidine.
What is the SMILES notation for 3-[4-(diethylamino)butyl]-1-hept-6-enyl-1,2-dimethylguanidine?
The canonical SMILES for 3-[4-(diethylamino)butyl]-1-hept-6-enyl-1,2-dimethylguanidine is C=CCCCCCN(C)/C(=N/C)NCCCCN(CC)CC.
What is the InChIKey of 3-[4-(diethylamino)butyl]-1-hept-6-enyl-1,2-dimethylguanidine?
The InChIKey is CGLKFMCBHPYVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4/c1-6-9-10-11-13-16-21(5)18(19-4)20-15-12-14-17-22(7-2)8-3/h6H,1,7-17H2,2-5H3,(H,19,20).
What are the key properties of 3-[4-(diethylamino)butyl]-1-hept-6-enyl-1,2-dimethylguanidine?
3-[4-(diethylamino)butyl]-1-hept-6-enyl-1,2-dimethylguanidine has a molecular weight of 310.53 g/mol, XLogP of 3.36, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)butyl]-1-hept-6-enyl-1,2-dimethylguanidine is sourced from PubChem (CID 109483425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).