3-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-dimethylazaniumyl]propane-1-sulfonate

C13H23NO3S — CID 140784076

IUPAC3-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-dimethylazaniumyl]propane-1-sulfonate
SMILESC[N+](C)(CCCS(=O)(=O)[O-])CC1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C13H23NO3S/c1-14(2,6-3-7-18(15,16)17)10-13-9-11-4-5-12(13)8-11/h4-5,11-13H,3,6-10H2,1-2H3/t11-,12+,13?/m1/s1
InChIKeyKJWSFCOHEAQNHZ-OJRHAOMCSA-N
MW273.40 g/mol
LogP1.21
Rot. Bonds6

About 3-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-dimethylazaniumyl]propane-1-sulfonate

3-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-dimethylazaniumyl]propane-1-sulfonate (PubChem CID 140784076) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 3-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-dimethylazaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-dimethylazaniumyl]propane-1-sulfonate
PubChem CID140784076
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name3-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-dimethylazaniumyl]propane-1-sulfonate
SMILESC[N+](C)(CCCS(=O)(=O)[O-])CC1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C13H23NO3S/c1-14(2,6-3-7-18(15,16)17)10-13-9-11-4-5-12(13)8-11/h4-5,11-13H,3,6-10H2,1-2H3/t11-,12+,13?/m1/s1
InChIKeyKJWSFCOHEAQNHZ-OJRHAOMCSA-N
XLogP1.21
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)-4-(ethylsulfonyl)piperazine
CID 2900938
1-(5-Bicyclo[2.2.1]hept-2-enylmethyl)-4-methylsulfonylpiperazine
CID 652057
1-(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)-4-(propylsulfonyl)piperazine
CID 2902570
n-(Bicyclo(2.2.1)hept-5-ene-2-ylmethyl)ethanesulfonamide
CID 18468853
N-(bicyclo(2.2.1)hept-5-ene-2-ylmethyl)propanesulfonamide
CID 18468854
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-tert-butylmethanesulfonamide
CID 91095574
[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-dimethyl-(3-sulfopropyl)azanium
CID 122593529
1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylsulfonylpiperazine
CID 719606
1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazine
CID 719613
1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfonylpiperazine
CID 882002
1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylsulfonylpiperazine
CID 1340527
1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazine
CID 1342689

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-dimethylazaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-dimethylazaniumyl]propane-1-sulfonate (CID 140784076) is 3-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-dimethylazaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-dimethylazaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-dimethylazaniumyl]propane-1-sulfonate is C[N+](C)(CCCS(=O)(=O)[O-])CC1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of 3-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-dimethylazaniumyl]propane-1-sulfonate?
The InChIKey is KJWSFCOHEAQNHZ-OJRHAOMCSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-14(2,6-3-7-18(15,16)17)10-13-9-11-4-5-12(13)8-11/h4-5,11-13H,3,6-10H2,1-2H3/t11-,12+,13?/m1/s1.
What are the key properties of 3-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-dimethylazaniumyl]propane-1-sulfonate?
3-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-dimethylazaniumyl]propane-1-sulfonate has a molecular weight of 273.40 g/mol, XLogP of 1.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-dimethylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 140784076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).