disodium;4-[(Z)-[tert-butyl(oxido)azaniumylidene](114C)methyl]benzene-1,3-disulfonate

C11H13NNa2O7S2 — CID 10524014

IUPACdisodium;4-[(Z)-[tert-butyl(oxido)azaniumylidene](114C)methyl]benzene-1,3-disulfonate
SMILESCC(C)(C)/[N+]([O-])=[14CH]/c1ccc(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-2/b12-7-;;/i7+2;;
InChIKeyXLZOVRYBVCMCGL-CRNBSWOBSA-L
MW383.33 g/mol
LogP-5.77
Rot. Bonds3

About disodium;4-[(Z)-[tert-butyl(oxido)azaniumylidene](114C)methyl]benzene-1,3-disulfonate

disodium;4-[(Z)-[tert-butyl(oxido)azaniumylidene](114C)methyl]benzene-1,3-disulfonate (PubChem CID 10524014) has the molecular formula C11H13NNa2O7S2 and a molecular weight of 383.33 g/mol. Its IUPAC name is disodium;4-[(Z)-[tert-butyl(oxido)azaniumylidene](114C)methyl]benzene-1,3-disulfonate.

Molecular Properties

Compound Namedisodium;4-[(Z)-[tert-butyl(oxido)azaniumylidene](114C)methyl]benzene-1,3-disulfonate
PubChem CID10524014
Molecular FormulaC11H13NNa2O7S2
Molecular Weight383.33 g/mol
Exact Mass383.00
IUPAC Namedisodium;4-[(Z)-[tert-butyl(oxido)azaniumylidene](114C)methyl]benzene-1,3-disulfonate
SMILESCC(C)(C)/[N+]([O-])=[14CH]/c1ccc(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-2/b12-7-;;/i7+2;;
InChIKeyXLZOVRYBVCMCGL-CRNBSWOBSA-L
XLogP-5.77
TPSA140.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 5-5.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

disodium;4-[(Z)-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-oxidoazaniumylidene]methyl]benzene-1,3-disulfonate
CID 76974207
disodium;4-ethylbenzene-1,3-disulfonate
CID 18724659
disodium;4-[[tert-butyl(oxido)azaniumylidene]methyl]-3-sulfobenzenesulfonate
CID 75572720
sodium 3-tert-butylbenzenesulfonate
CID 176759035
3-tert-butylbenzenesulfonate
CID 22438691
sodium 4-methoxy-2-nitrobenzenesulfonate
CID 112704965
trisodium;2-acetylbenzene-1,3,5-trisulfonate
CID 176907358
sodium bicyclo[4.1.0]hepta-1(6),2,4-triene-3-sulfonate
CID 172838674
trisodium;2,5-disulfonatobenzoate
CID 45357667
sodium 1-methylpyridin-1-ium-3,5-disulfonate
CID 161308320
sodium 3,4,5-trimethylbenzenesulfonate
CID 20769674
zinc bis(4-tert-butylbenzenesulfonate)
CID 139716478

Frequently Asked Questions

What is the IUPAC name of disodium;4-[(Z)-[tert-butyl(oxido)azaniumylidene](114C)methyl]benzene-1,3-disulfonate?
The IUPAC name of disodium;4-[(Z)-[tert-butyl(oxido)azaniumylidene](114C)methyl]benzene-1,3-disulfonate (CID 10524014) is disodium;4-[(Z)-[tert-butyl(oxido)azaniumylidene](114C)methyl]benzene-1,3-disulfonate.
What is the SMILES notation for disodium;4-[(Z)-[tert-butyl(oxido)azaniumylidene](114C)methyl]benzene-1,3-disulfonate?
The canonical SMILES for disodium;4-[(Z)-[tert-butyl(oxido)azaniumylidene](114C)methyl]benzene-1,3-disulfonate is CC(C)(C)/[N+]([O-])=[14CH]/c1ccc(S(=O)(=O)[O-])cc1S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;4-[(Z)-[tert-butyl(oxido)azaniumylidene](114C)methyl]benzene-1,3-disulfonate?
The InChIKey is XLZOVRYBVCMCGL-CRNBSWOBSA-L. 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-2/b12-7-;;/i7+2;;.
What are the key properties of disodium;4-[(Z)-[tert-butyl(oxido)azaniumylidene](114C)methyl]benzene-1,3-disulfonate?
disodium;4-[(Z)-[tert-butyl(oxido)azaniumylidene](114C)methyl]benzene-1,3-disulfonate has a molecular weight of 383.33 g/mol, XLogP of -5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[(Z)-[tert-butyl(oxido)azaniumylidene](114C)methyl]benzene-1,3-disulfonate is sourced from PubChem (CID 10524014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).