1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-1,4,7-triazonane

C14H25N3O2S — CID 141326928

IUPAC1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-1,4,7-triazonane
SMILESCC1=CCC(C)(S(=O)(=O)N2CCNCCNCC2)C=C1
InChIInChI=1S/C14H25N3O2S/c1-13-3-5-14(2,6-4-13)20(18,19)17-11-9-15-7-8-16-10-12-17/h3-5,15-16H,6-12H2,1-2H3
InChIKeyRVIWLPZQVSOZQU-UHFFFAOYSA-N
MW299.44 g/mol
LogP0.48
Rot. Bonds2

About 1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-1,4,7-triazonane

1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-1,4,7-triazonane (PubChem CID 141326928) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-1,4,7-triazonane.

Molecular Properties

Compound Name1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-1,4,7-triazonane
PubChem CID141326928
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC Name1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-1,4,7-triazonane
SMILESCC1=CCC(C)(S(=O)(=O)N2CCNCCNCC2)C=C1
InChIInChI=1S/C14H25N3O2S/c1-13-3-5-14(2,6-4-13)20(18,19)17-11-9-15-7-8-16-10-12-17/h3-5,15-16H,6-12H2,1-2H3
InChIKeyRVIWLPZQVSOZQU-UHFFFAOYSA-N
XLogP0.48
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-1,4,7-triazonane?
The IUPAC name of 1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-1,4,7-triazonane (CID 141326928) is 1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-1,4,7-triazonane.
What is the SMILES notation for 1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-1,4,7-triazonane?
The canonical SMILES for 1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-1,4,7-triazonane is CC1=CCC(C)(S(=O)(=O)N2CCNCCNCC2)C=C1.
What is the InChIKey of 1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-1,4,7-triazonane?
The InChIKey is RVIWLPZQVSOZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-13-3-5-14(2,6-4-13)20(18,19)17-11-9-15-7-8-16-10-12-17/h3-5,15-16H,6-12H2,1-2H3.
What are the key properties of 1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-1,4,7-triazonane?
1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-1,4,7-triazonane has a molecular weight of 299.44 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-1,4,7-triazonane is sourced from PubChem (CID 141326928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).