7-ethylsulfonyl-N,4-dimethylhept-3-en-1-amine

C11H23NO2S — CID 79598822

IUPAC7-ethylsulfonyl-N,4-dimethylhept-3-en-1-amine
SMILESCCS(=O)(=O)CCCC(C)=CCCNC
InChIInChI=1S/C11H23NO2S/c1-4-15(13,14)10-6-8-11(2)7-5-9-12-3/h7,12H,4-6,8-10H2,1-3H3
InChIKeyPCJNRPTVFSBAMC-UHFFFAOYSA-N
MW233.38 g/mol
LogP1.76
Rot. Bonds8

About 7-ethylsulfonyl-N,4-dimethylhept-3-en-1-amine

7-ethylsulfonyl-N,4-dimethylhept-3-en-1-amine (PubChem CID 79598822) has the molecular formula C11H23NO2S and a molecular weight of 233.38 g/mol. Its IUPAC name is 7-ethylsulfonyl-N,4-dimethylhept-3-en-1-amine.

Molecular Properties

Compound Name7-ethylsulfonyl-N,4-dimethylhept-3-en-1-amine
PubChem CID79598822
Molecular FormulaC11H23NO2S
Molecular Weight233.38 g/mol
Exact Mass233.14
IUPAC Name7-ethylsulfonyl-N,4-dimethylhept-3-en-1-amine
SMILESCCS(=O)(=O)CCCC(C)=CCCNC
InChIInChI=1S/C11H23NO2S/c1-4-15(13,14)10-6-8-11(2)7-5-9-12-3/h7,12H,4-6,8-10H2,1-3H3
InChIKeyPCJNRPTVFSBAMC-UHFFFAOYSA-N
XLogP1.76
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-ethylsulfonyl-N,4-dimethylhept-3-en-1-amine?
The IUPAC name of 7-ethylsulfonyl-N,4-dimethylhept-3-en-1-amine (CID 79598822) is 7-ethylsulfonyl-N,4-dimethylhept-3-en-1-amine.
What is the SMILES notation for 7-ethylsulfonyl-N,4-dimethylhept-3-en-1-amine?
The canonical SMILES for 7-ethylsulfonyl-N,4-dimethylhept-3-en-1-amine is CCS(=O)(=O)CCCC(C)=CCCNC.
What is the InChIKey of 7-ethylsulfonyl-N,4-dimethylhept-3-en-1-amine?
The InChIKey is PCJNRPTVFSBAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2S/c1-4-15(13,14)10-6-8-11(2)7-5-9-12-3/h7,12H,4-6,8-10H2,1-3H3.
What are the key properties of 7-ethylsulfonyl-N,4-dimethylhept-3-en-1-amine?
7-ethylsulfonyl-N,4-dimethylhept-3-en-1-amine has a molecular weight of 233.38 g/mol, XLogP of 1.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethylsulfonyl-N,4-dimethylhept-3-en-1-amine is sourced from PubChem (CID 79598822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).