sodium 4-[(E)-N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate

C23H31N2NaO8 — CID 118704844

IUPACsodium 4-[(E)-N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate
SMILESCC(C)(C)OC(=O)/N=C(\c1ccc(C(=O)[O-])cc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.[Na+]
InChIInChI=1S/C23H32N2O8.Na/c1-21(2,3)31-18(28)24-16(14-10-12-15(13-11-14)17(26)27)25(19(29)32-22(4,5)6)20(30)33-23(7,8)9;/h10-13H,1-9H3,(H,26,27);/q;+1/p-1/b24-16+;
InChIKeyAPOLWGSOWJIPFP-RSOFWHLMSA-M
MW486.50 g/mol
LogP0.91
Rot. Bonds2

About sodium 4-[(E)-N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate

sodium 4-[(E)-N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate (PubChem CID 118704844) has the molecular formula C23H31N2NaO8 and a molecular weight of 486.50 g/mol. Its IUPAC name is sodium 4-[(E)-N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate.

Molecular Properties

Compound Namesodium 4-[(E)-N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate
PubChem CID118704844
Molecular FormulaC23H31N2NaO8
Molecular Weight486.50 g/mol
Exact Mass486.20
IUPAC Namesodium 4-[(E)-N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate
SMILESCC(C)(C)OC(=O)/N=C(\c1ccc(C(=O)[O-])cc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.[Na+]
InChIInChI=1S/C23H32N2O8.Na/c1-21(2,3)31-18(28)24-16(14-10-12-15(13-11-14)17(26)27)25(19(29)32-22(4,5)6)20(30)33-23(7,8)9;/h10-13H,1-9H3,(H,26,27);/q;+1/p-1/b24-16+;
InChIKeyAPOLWGSOWJIPFP-RSOFWHLMSA-M
XLogP0.91
TPSA134.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate
CID 57093155
ethyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate
CID 54312800
tert-butyl N-[(2-methylpropan-2-yl)oxy]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-[4-[(propanoylamino)carbamoyl]phenyl]carbonimidoyl]carbamate
CID 173318508
tert-butyl (NZ)-N-[amino-(4-methoxyphenyl)methylidene]carbamate
CID 82480855
magnesium 4-tert-butylbenzoate
CID 21117899
tert-butyl (NZ)-N-[amino-(4-ethylphenyl)methylidene]carbamate
CID 82480274
azanium;sodium;terephthalate
CID 18352242
tert-butyl N-[[4-[[4-[[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]carbamoyl]benzoyl]amino]anilino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 175843333
disodium;ethene;terephthalate
CID 175257755
3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid
CID 44890914
dipotassium;terephthalate
CID 25981
dilithium;terephthalate
CID 14361651

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(E)-N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate?
The IUPAC name of sodium 4-[(E)-N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate (CID 118704844) is sodium 4-[(E)-N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate.
What is the SMILES notation for sodium 4-[(E)-N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate?
The canonical SMILES for sodium 4-[(E)-N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate is CC(C)(C)OC(=O)/N=C(\c1ccc(C(=O)[O-])cc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.[Na+].
What is the InChIKey of sodium 4-[(E)-N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate?
The InChIKey is APOLWGSOWJIPFP-RSOFWHLMSA-M. The full InChI is InChI=1S/C23H32N2O8.Na/c1-21(2,3)31-18(28)24-16(14-10-12-15(13-11-14)17(26)27)25(19(29)32-22(4,5)6)20(30)33-23(7,8)9;/h10-13H,1-9H3,(H,26,27);/q;+1/p-1/b24-16+;.
What are the key properties of sodium 4-[(E)-N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate?
sodium 4-[(E)-N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate has a molecular weight of 486.50 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(E)-N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate is sourced from PubChem (CID 118704844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).