disodium;4-[(Z)-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-oxidoazaniumylidene]methyl]benzene-1,3-disulfonate

C11H13NNa2O7S2 — CID 76974207

IUPACdisodium;4-[(Z)-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-oxidoazaniumylidene]methyl]benzene-1,3-disulfonate
SMILES[2H]C([2H])([2H])C(/[N+]([O-])=C/c1ccc(S(=O)(=O)[O-])cc1S(=O)(=O)[O-])(C([2H])([2H])[2H])C([2H])([2H])[2H].[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-;;/i1D3,2D3,3D3;;
InChIKeyXLZOVRYBVCMCGL-XNOOAFCPSA-L
MW390.39 g/mol
LogP-5.77
Rot. Bonds3

About disodium;4-[(Z)-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-oxidoazaniumylidene]methyl]benzene-1,3-disulfonate

disodium;4-[(Z)-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-oxidoazaniumylidene]methyl]benzene-1,3-disulfonate (PubChem CID 76974207) has the molecular formula C11H13NNa2O7S2 and a molecular weight of 390.39 g/mol. Its IUPAC name is disodium;4-[(Z)-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-oxidoazaniumylidene]methyl]benzene-1,3-disulfonate.

Molecular Properties

Compound Namedisodium;4-[(Z)-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-oxidoazaniumylidene]methyl]benzene-1,3-disulfonate
PubChem CID76974207
Molecular FormulaC11H13NNa2O7S2
Molecular Weight390.39 g/mol
Exact Mass390.05
IUPAC Namedisodium;4-[(Z)-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-oxidoazaniumylidene]methyl]benzene-1,3-disulfonate
SMILES[2H]C([2H])([2H])C(/[N+]([O-])=C/c1ccc(S(=O)(=O)[O-])cc1S(=O)(=O)[O-])(C([2H])([2H])[2H])C([2H])([2H])[2H].[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-;;/i1D3,2D3,3D3;;
InChIKeyXLZOVRYBVCMCGL-XNOOAFCPSA-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 ≤ 500390.39
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-[[tert-butyl(oxido)azaniumylidene]methyl]-3-sulfobenzenesulfonate
CID 75572720
disodium;4-[(Z)-[tert-butyl(oxido)azaniumylidene](114C)methyl]benzene-1,3-disulfonate
CID 10524014
N-tert-butyl-1-(2,4-dimethylphenyl)methanimine oxide;2-[[tert-butyl(oxido)azaniumylidene]methyl]-5-oxidoperoxysulfanylbenzenesulfonate
CID 160988097
N-tert-butyl-1-[2-methoxysulfonyl-4-(sulfomethyl)phenyl]methanimine oxide;2-[[tert-butyl(oxido)azaniumylidene]methyl]-5-methylbenzenesulfonate
CID 157066304
2-[(Z)-[tert-butyl(hydroxy)azaniumylidene]methyl]-5-hydroxysulfanylbenzenesulfonate
CID 146606668
disodium;4-ethylbenzene-1,3-disulfonate
CID 18724659
N-tert-butyl-1-(2,3,5-trideuterio-4,6-disulfophenyl)methanimine oxide
CID 25230512
N-tert-butyl-1-(2,5-disulfo-3-pyridinyl)methanimine oxide
CID 86597049
hexasodium;5-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonate
CID 100952539
N-tert-butyl-1-(2-methylsulfonylquinolin-3-yl)methanimine oxide
CID 59395311
5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 4216510
sodium 3-tert-butylbenzenesulfonate
CID 176759035

Frequently Asked Questions

What is the IUPAC name of disodium;4-[(Z)-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-oxidoazaniumylidene]methyl]benzene-1,3-disulfonate?
The IUPAC name of disodium;4-[(Z)-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-oxidoazaniumylidene]methyl]benzene-1,3-disulfonate (CID 76974207) is disodium;4-[(Z)-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-oxidoazaniumylidene]methyl]benzene-1,3-disulfonate.
What is the SMILES notation for disodium;4-[(Z)-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-oxidoazaniumylidene]methyl]benzene-1,3-disulfonate?
The canonical SMILES for disodium;4-[(Z)-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-oxidoazaniumylidene]methyl]benzene-1,3-disulfonate is [2H]C([2H])([2H])C(/[N+]([O-])=C/c1ccc(S(=O)(=O)[O-])cc1S(=O)(=O)[O-])(C([2H])([2H])[2H])C([2H])([2H])[2H].[Na+].[Na+].
What is the InChIKey of disodium;4-[(Z)-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-oxidoazaniumylidene]methyl]benzene-1,3-disulfonate?
The InChIKey is XLZOVRYBVCMCGL-XNOOAFCPSA-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-;;/i1D3,2D3,3D3;;.
What are the key properties of disodium;4-[(Z)-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-oxidoazaniumylidene]methyl]benzene-1,3-disulfonate?
disodium;4-[(Z)-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-oxidoazaniumylidene]methyl]benzene-1,3-disulfonate has a molecular weight of 390.39 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)-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-oxidoazaniumylidene]methyl]benzene-1,3-disulfonate is sourced from PubChem (CID 76974207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).