[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-dimethyl-(3-sulfopropyl)azanium

C13H24NO3S+ — CID 122593529

IUPAC[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-dimethyl-(3-sulfopropyl)azanium
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/p+1/t11-,12+,13?/m1/s1
InChIKeyKJWSFCOHEAQNHZ-OJRHAOMCSA-O
MW274.41 g/mol
LogP1.55
Rot. Bonds6

About [(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-dimethyl-(3-sulfopropyl)azanium

[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-dimethyl-(3-sulfopropyl)azanium (PubChem CID 122593529) has the molecular formula C13H24NO3S+ and a molecular weight of 274.41 g/mol. Its IUPAC name is [(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-dimethyl-(3-sulfopropyl)azanium.

Molecular Properties

Compound Name[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-dimethyl-(3-sulfopropyl)azanium
PubChem CID122593529
Molecular FormulaC13H24NO3S+
Molecular Weight274.41 g/mol
Exact Mass274.15
IUPAC Name[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-dimethyl-(3-sulfopropyl)azanium
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/p+1/t11-,12+,13?/m1/s1
InChIKeyKJWSFCOHEAQNHZ-OJRHAOMCSA-O
XLogP1.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)-4-(propylsulfonyl)piperazine
CID 2902570
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-tert-butylmethanesulfonamide
CID 91095574
3-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-dimethylazaniumyl]propane-1-sulfonate
CID 140784076
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-[[(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
1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazine
CID 6359786
1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazine
CID 6593197
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazine
CID 6981250
1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazine
CID 7114791

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-dimethyl-(3-sulfopropyl)azanium?
The IUPAC name of [(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-dimethyl-(3-sulfopropyl)azanium (CID 122593529) is [(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-dimethyl-(3-sulfopropyl)azanium.
What is the SMILES notation for [(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-dimethyl-(3-sulfopropyl)azanium?
The canonical SMILES for [(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-dimethyl-(3-sulfopropyl)azanium is C[N+](C)(CCCS(=O)(=O)O)CC1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of [(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-dimethyl-(3-sulfopropyl)azanium?
The InChIKey is KJWSFCOHEAQNHZ-OJRHAOMCSA-O. 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/p+1/t11-,12+,13?/m1/s1.
What are the key properties of [(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-dimethyl-(3-sulfopropyl)azanium?
[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-dimethyl-(3-sulfopropyl)azanium has a molecular weight of 274.41 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-dimethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 122593529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).