disodium;4-[3-[2,6-di(propan-2-yl)-4-sulfonatophenyl]iminobutan-2-ylideneamino]-3,5-di(propan-2-yl)benzenesulfonate

C28H38N2Na2O6S2 — CID 102520147

IUPACdisodium;4-[3-[2,6-di(propan-2-yl)-4-sulfonatophenyl]iminobutan-2-ylideneamino]-3,5-di(propan-2-yl)benzenesulfonate
SMILESCC(=N\c1c(C(C)C)cc(S(=O)(=O)[O-])cc1C(C)C)/C(C)=N/c1c(C(C)C)cc(S(=O)(=O)[O-])cc1C(C)C.[Na+].[Na+]
InChIInChI=1S/C28H40N2O6S2.2Na/c1-15(2)23-11-21(37(31,32)33)12-24(16(3)4)27(23)29-19(9)20(10)30-28-25(17(5)6)13-22(38(34,35)36)14-26(28)18(7)8;;/h11-18H,1-10H3,(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2/b29-19+,30-20+;;
InChIKeyDHGNXJIIEZJGTP-BEYAFGAESA-L
MW608.73 g/mol
LogP0.88
Rot. Bonds9

About disodium;4-[3-[2,6-di(propan-2-yl)-4-sulfonatophenyl]iminobutan-2-ylideneamino]-3,5-di(propan-2-yl)benzenesulfonate

disodium;4-[3-[2,6-di(propan-2-yl)-4-sulfonatophenyl]iminobutan-2-ylideneamino]-3,5-di(propan-2-yl)benzenesulfonate (PubChem CID 102520147) has the molecular formula C28H38N2Na2O6S2 and a molecular weight of 608.73 g/mol. Its IUPAC name is disodium;4-[3-[2,6-di(propan-2-yl)-4-sulfonatophenyl]iminobutan-2-ylideneamino]-3,5-di(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Namedisodium;4-[3-[2,6-di(propan-2-yl)-4-sulfonatophenyl]iminobutan-2-ylideneamino]-3,5-di(propan-2-yl)benzenesulfonate
PubChem CID102520147
Molecular FormulaC28H38N2Na2O6S2
Molecular Weight608.73 g/mol
Exact Mass608.20
IUPAC Namedisodium;4-[3-[2,6-di(propan-2-yl)-4-sulfonatophenyl]iminobutan-2-ylideneamino]-3,5-di(propan-2-yl)benzenesulfonate
SMILESCC(=N\c1c(C(C)C)cc(S(=O)(=O)[O-])cc1C(C)C)/C(C)=N/c1c(C(C)C)cc(S(=O)(=O)[O-])cc1C(C)C.[Na+].[Na+]
InChIInChI=1S/C28H40N2O6S2.2Na/c1-15(2)23-11-21(37(31,32)33)12-24(16(3)4)27(23)29-19(9)20(10)30-28-25(17(5)6)13-22(38(34,35)36)14-26(28)18(7)8;;/h11-18H,1-10H3,(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2/b29-19+,30-20+;;
InChIKeyDHGNXJIIEZJGTP-BEYAFGAESA-L
XLogP0.88
TPSA139.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.73
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-N,3-N-bis[4-chloro-2,6-di(propan-2-yl)phenyl]butane-2,3-diimine
CID 102208627
bis(dibromopalladium);3-N-[2,6-di(propan-2-yl)phenyl]-2-N-[4-[3-[2,6-di(propan-2-yl)phenyl]iminobutan-2-ylideneamino]-2,3,5,6-tetramethylphenyl]butane-2,3-diimine
CID 20750698
5-sulfonatobenzene-1,3-dicarboxylate;tris(tetramethylphosphanium)
CID 18764713
2-N-(2,6-diethylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel
CID 87861081
sodium 8-propan-2-ylnaphthalene-2-sulfonate
CID 101397504
disodium;7-oxidoperoxysulfanyl-4-propan-2-ylnaphthalene-2-sulfonate
CID 23547346
trisodium;2-acetylbenzene-1,3,5-trisulfonate
CID 176907358
3-nitro-4-propan-2-ylbenzenesulfonate
CID 58734670
4-methyl-3-propan-2-ylbenzenesulfonic acid
CID 18705549
sodium 3,4,5-trimethylbenzenesulfonate
CID 20769674
lithium 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 155386874
sodium 4-(1-hydroxyethyl)benzenesulfonate
CID 23692461

Frequently Asked Questions

What is the IUPAC name of disodium;4-[3-[2,6-di(propan-2-yl)-4-sulfonatophenyl]iminobutan-2-ylideneamino]-3,5-di(propan-2-yl)benzenesulfonate?
The IUPAC name of disodium;4-[3-[2,6-di(propan-2-yl)-4-sulfonatophenyl]iminobutan-2-ylideneamino]-3,5-di(propan-2-yl)benzenesulfonate (CID 102520147) is disodium;4-[3-[2,6-di(propan-2-yl)-4-sulfonatophenyl]iminobutan-2-ylideneamino]-3,5-di(propan-2-yl)benzenesulfonate.
What is the SMILES notation for disodium;4-[3-[2,6-di(propan-2-yl)-4-sulfonatophenyl]iminobutan-2-ylideneamino]-3,5-di(propan-2-yl)benzenesulfonate?
The canonical SMILES for disodium;4-[3-[2,6-di(propan-2-yl)-4-sulfonatophenyl]iminobutan-2-ylideneamino]-3,5-di(propan-2-yl)benzenesulfonate is CC(=N\c1c(C(C)C)cc(S(=O)(=O)[O-])cc1C(C)C)/C(C)=N/c1c(C(C)C)cc(S(=O)(=O)[O-])cc1C(C)C.[Na+].[Na+].
What is the InChIKey of disodium;4-[3-[2,6-di(propan-2-yl)-4-sulfonatophenyl]iminobutan-2-ylideneamino]-3,5-di(propan-2-yl)benzenesulfonate?
The InChIKey is DHGNXJIIEZJGTP-BEYAFGAESA-L. The full InChI is InChI=1S/C28H40N2O6S2.2Na/c1-15(2)23-11-21(37(31,32)33)12-24(16(3)4)27(23)29-19(9)20(10)30-28-25(17(5)6)13-22(38(34,35)36)14-26(28)18(7)8;;/h11-18H,1-10H3,(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2/b29-19+,30-20+;;.
What are the key properties of disodium;4-[3-[2,6-di(propan-2-yl)-4-sulfonatophenyl]iminobutan-2-ylideneamino]-3,5-di(propan-2-yl)benzenesulfonate?
disodium;4-[3-[2,6-di(propan-2-yl)-4-sulfonatophenyl]iminobutan-2-ylideneamino]-3,5-di(propan-2-yl)benzenesulfonate has a molecular weight of 608.73 g/mol, XLogP of 0.88, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[3-[2,6-di(propan-2-yl)-4-sulfonatophenyl]iminobutan-2-ylideneamino]-3,5-di(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 102520147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).