2,6-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-methylphenolate;tetrakis(2-carboxyethyl)azanium

C37H47NO11 — CID 153401515

IUPAC2,6-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-methylphenolate;tetrakis(2-carboxyethyl)azanium
SMILESCc1cc(Cc2cc(C)c(O)c(C)c2)c([O-])c(Cc2cc(C)c(O)c(C)c2)c1.O=C(O)CC[N+](CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C25H28O3.C12H19NO8/c1-14-6-21(12-19-8-15(2)23(26)16(3)9-19)25(28)22(7-14)13-20-10-17(4)24(27)18(5)11-20;14-9(15)1-5-13(6-2-10(16)17,7-3-11(18)19)8-4-12(20)21/h6-11,26-28H,12-13H2,1-5H3;1-8H2,(H3-,14,15,16,17,18,19,20,21)
InChIKeyLELMPXAJEKOPKU-UHFFFAOYSA-N
MW681.78 g/mol
LogP4.60
Rot. Bonds16

About 2,6-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-methylphenolate;tetrakis(2-carboxyethyl)azanium

2,6-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-methylphenolate;tetrakis(2-carboxyethyl)azanium (PubChem CID 153401515) has the molecular formula C37H47NO11 and a molecular weight of 681.78 g/mol. Its IUPAC name is 2,6-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-methylphenolate;tetrakis(2-carboxyethyl)azanium.

Molecular Properties

Compound Name2,6-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-methylphenolate;tetrakis(2-carboxyethyl)azanium
PubChem CID153401515
Molecular FormulaC37H47NO11
Molecular Weight681.78 g/mol
Exact Mass681.31
IUPAC Name2,6-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-methylphenolate;tetrakis(2-carboxyethyl)azanium
SMILESCc1cc(Cc2cc(C)c(O)c(C)c2)c([O-])c(Cc2cc(C)c(O)c(C)c2)c1.O=C(O)CC[N+](CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C25H28O3.C12H19NO8/c1-14-6-21(12-19-8-15(2)23(26)16(3)9-19)25(28)22(7-14)13-20-10-17(4)24(27)18(5)11-20;14-9(15)1-5-13(6-2-10(16)17,7-3-11(18)19)8-4-12(20)21/h6-11,26-28H,12-13H2,1-5H3;1-8H2,(H3-,14,15,16,17,18,19,20,21)
InChIKeyLELMPXAJEKOPKU-UHFFFAOYSA-N
XLogP4.60
TPSA212.72 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.78
LogP ≤ 54.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-methylphenolate;tetrakis(2-carboxyethyl)azanium?
The IUPAC name of 2,6-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-methylphenolate;tetrakis(2-carboxyethyl)azanium (CID 153401515) is 2,6-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-methylphenolate;tetrakis(2-carboxyethyl)azanium.
What is the SMILES notation for 2,6-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-methylphenolate;tetrakis(2-carboxyethyl)azanium?
The canonical SMILES for 2,6-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-methylphenolate;tetrakis(2-carboxyethyl)azanium is Cc1cc(Cc2cc(C)c(O)c(C)c2)c([O-])c(Cc2cc(C)c(O)c(C)c2)c1.O=C(O)CC[N+](CCC(=O)O)(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 2,6-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-methylphenolate;tetrakis(2-carboxyethyl)azanium?
The InChIKey is LELMPXAJEKOPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O3.C12H19NO8/c1-14-6-21(12-19-8-15(2)23(26)16(3)9-19)25(28)22(7-14)13-20-10-17(4)24(27)18(5)11-20;14-9(15)1-5-13(6-2-10(16)17,7-3-11(18)19)8-4-12(20)21/h6-11,26-28H,12-13H2,1-5H3;1-8H2,(H3-,14,15,16,17,18,19,20,21).
What are the key properties of 2,6-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-methylphenolate;tetrakis(2-carboxyethyl)azanium?
2,6-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-methylphenolate;tetrakis(2-carboxyethyl)azanium has a molecular weight of 681.78 g/mol, XLogP of 4.60, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-methylphenolate;tetrakis(2-carboxyethyl)azanium is sourced from PubChem (CID 153401515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).