sodium;bicyclo[3.1.0]hexan-3-amine;2-(tert-butylamino)ethanesulfonate

C12H25N2NaO3S — CID 175597006

IUPACsodium;bicyclo[3.1.0]hexan-3-amine;2-(tert-butylamino)ethanesulfonate
SMILESCC(C)(C)NCCS(=O)(=O)[O-].NC1CC2CC2C1.[Na+]
InChIInChI=1S/C6H15NO3S.C6H11N.Na/c1-6(2,3)7-4-5-11(8,9)10;7-6-2-4-1-5(4)3-6;/h7H,4-5H2,1-3H3,(H,8,9,10);4-6H,1-3,7H2;/q;;+1/p-1
InChIKeyYENNMYMUFMOSEO-UHFFFAOYSA-M
MW300.40 g/mol
LogP-2.33
Rot. Bonds3

About sodium;bicyclo[3.1.0]hexan-3-amine;2-(tert-butylamino)ethanesulfonate

sodium;bicyclo[3.1.0]hexan-3-amine;2-(tert-butylamino)ethanesulfonate (PubChem CID 175597006) has the molecular formula C12H25N2NaO3S and a molecular weight of 300.40 g/mol. Its IUPAC name is sodium;bicyclo[3.1.0]hexan-3-amine;2-(tert-butylamino)ethanesulfonate.

Molecular Properties

Compound Namesodium;bicyclo[3.1.0]hexan-3-amine;2-(tert-butylamino)ethanesulfonate
PubChem CID175597006
Molecular FormulaC12H25N2NaO3S
Molecular Weight300.40 g/mol
Exact Mass300.15
IUPAC Namesodium;bicyclo[3.1.0]hexan-3-amine;2-(tert-butylamino)ethanesulfonate
SMILESCC(C)(C)NCCS(=O)(=O)[O-].NC1CC2CC2C1.[Na+]
InChIInChI=1S/C6H15NO3S.C6H11N.Na/c1-6(2,3)7-4-5-11(8,9)10;7-6-2-4-1-5(4)3-6;/h7H,4-5H2,1-3H3,(H,8,9,10);4-6H,1-3,7H2;/q;;+1/p-1
InChIKeyYENNMYMUFMOSEO-UHFFFAOYSA-M
XLogP-2.33
TPSA95.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 5-2.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;bicyclo[3.1.0]hexan-3-amine;2-(tert-butylamino)ethanesulfonate?
The IUPAC name of sodium;bicyclo[3.1.0]hexan-3-amine;2-(tert-butylamino)ethanesulfonate (CID 175597006) is sodium;bicyclo[3.1.0]hexan-3-amine;2-(tert-butylamino)ethanesulfonate.
What is the SMILES notation for sodium;bicyclo[3.1.0]hexan-3-amine;2-(tert-butylamino)ethanesulfonate?
The canonical SMILES for sodium;bicyclo[3.1.0]hexan-3-amine;2-(tert-butylamino)ethanesulfonate is CC(C)(C)NCCS(=O)(=O)[O-].NC1CC2CC2C1.[Na+].
What is the InChIKey of sodium;bicyclo[3.1.0]hexan-3-amine;2-(tert-butylamino)ethanesulfonate?
The InChIKey is YENNMYMUFMOSEO-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H15NO3S.C6H11N.Na/c1-6(2,3)7-4-5-11(8,9)10;7-6-2-4-1-5(4)3-6;/h7H,4-5H2,1-3H3,(H,8,9,10);4-6H,1-3,7H2;/q;;+1/p-1.
What are the key properties of sodium;bicyclo[3.1.0]hexan-3-amine;2-(tert-butylamino)ethanesulfonate?
sodium;bicyclo[3.1.0]hexan-3-amine;2-(tert-butylamino)ethanesulfonate has a molecular weight of 300.40 g/mol, XLogP of -2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bicyclo[3.1.0]hexan-3-amine;2-(tert-butylamino)ethanesulfonate is sourced from PubChem (CID 175597006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).