disodium;4-[[tert-butyl(oxido)azaniumylidene]methyl]-3-sulfobenzenesulfonate

C11H14NNa2O7S2+ — CID 75572720

IUPACdisodium;4-[[tert-butyl(oxido)azaniumylidene]methyl]-3-sulfobenzenesulfonate
SMILESCC(C)(C)[N+]([O-])=Cc1ccc(S(=O)(=O)[O-])cc1S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C11H15NO7S2.2Na/c1-11(2,3)12(13)7-8-4-5-9(20(14,15)16)6-10(8)21(17,18)19;;/h4-7H,1-3H3,(H,14,15,16)(H,17,18,19);;/q;2*+1/p-1
InChIKeyXLZOVRYBVCMCGL-UHFFFAOYSA-M
MW382.35 g/mol
LogP-5.43
Rot. Bonds3

About disodium;4-[[tert-butyl(oxido)azaniumylidene]methyl]-3-sulfobenzenesulfonate

disodium;4-[[tert-butyl(oxido)azaniumylidene]methyl]-3-sulfobenzenesulfonate (PubChem CID 75572720) has the molecular formula C11H14NNa2O7S2+ and a molecular weight of 382.35 g/mol. Its IUPAC name is disodium;4-[[tert-butyl(oxido)azaniumylidene]methyl]-3-sulfobenzenesulfonate.

Molecular Properties

Compound Namedisodium;4-[[tert-butyl(oxido)azaniumylidene]methyl]-3-sulfobenzenesulfonate
PubChem CID75572720
Molecular FormulaC11H14NNa2O7S2+
Molecular Weight382.35 g/mol
Exact Mass382.00
IUPAC Namedisodium;4-[[tert-butyl(oxido)azaniumylidene]methyl]-3-sulfobenzenesulfonate
SMILESCC(C)(C)[N+]([O-])=Cc1ccc(S(=O)(=O)[O-])cc1S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C11H15NO7S2.2Na/c1-11(2,3)12(13)7-8-4-5-9(20(14,15)16)6-10(8)21(17,18)19;;/h4-7H,1-3H3,(H,14,15,16)(H,17,18,19);;/q;2*+1/p-1
InChIKeyXLZOVRYBVCMCGL-UHFFFAOYSA-M
XLogP-5.43
TPSA137.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 5-5.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;4-[[tert-butyl(oxido)azaniumylidene]methyl]-3-sulfobenzenesulfonate?
The IUPAC name of disodium;4-[[tert-butyl(oxido)azaniumylidene]methyl]-3-sulfobenzenesulfonate (CID 75572720) is disodium;4-[[tert-butyl(oxido)azaniumylidene]methyl]-3-sulfobenzenesulfonate.
What is the SMILES notation for disodium;4-[[tert-butyl(oxido)azaniumylidene]methyl]-3-sulfobenzenesulfonate?
The canonical SMILES for disodium;4-[[tert-butyl(oxido)azaniumylidene]methyl]-3-sulfobenzenesulfonate is CC(C)(C)[N+]([O-])=Cc1ccc(S(=O)(=O)[O-])cc1S(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;4-[[tert-butyl(oxido)azaniumylidene]methyl]-3-sulfobenzenesulfonate?
The InChIKey is XLZOVRYBVCMCGL-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H15NO7S2.2Na/c1-11(2,3)12(13)7-8-4-5-9(20(14,15)16)6-10(8)21(17,18)19;;/h4-7H,1-3H3,(H,14,15,16)(H,17,18,19);;/q;2*+1/p-1.
What are the key properties of disodium;4-[[tert-butyl(oxido)azaniumylidene]methyl]-3-sulfobenzenesulfonate?
disodium;4-[[tert-butyl(oxido)azaniumylidene]methyl]-3-sulfobenzenesulfonate has a molecular weight of 382.35 g/mol, XLogP of -5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[[tert-butyl(oxido)azaniumylidene]methyl]-3-sulfobenzenesulfonate is sourced from PubChem (CID 75572720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).