2-[10,10-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)anthracen-9-yl]terephthalic acid

C32H33N2O4+ — CID 153290031

IUPAC2-[10,10-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)anthracen-9-yl]terephthalic acid
SMILES[2H]C1([2H])N(c2ccc3c(c2)C(C)(C)C2=CC(=[N+]4C([2H])([2H])C([2H])([2H])C([2H])([2H])C4([2H])[2H])C=CC2=C3c2cc(C(=O)O)ccc2C(=O)O)C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C32H32N2O4/c1-32(2)27-18-21(33-13-3-4-14-33)8-11-24(27)29(26-17-20(30(35)36)7-10-23(26)31(37)38)25-12-9-22(19-28(25)32)34-15-5-6-16-34/h7-12,17-19H,3-6,13-16H2,1-2H3,(H-,35,36,37,38)/p+1/i3D2,4D2,5D2,6D2,13D2,14D2,15D2,16D2
InChIKeyXIONIUMVEOUOMC-YPJUUGFLSA-O
MW525.72 g/mol
LogP5.52
Rot. Bonds4

About 2-[10,10-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)anthracen-9-yl]terephthalic acid

2-[10,10-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)anthracen-9-yl]terephthalic acid (PubChem CID 153290031) has the molecular formula C32H33N2O4+ and a molecular weight of 525.72 g/mol. Its IUPAC name is 2-[10,10-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)anthracen-9-yl]terephthalic acid.

Molecular Properties

Compound Name2-[10,10-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)anthracen-9-yl]terephthalic acid
PubChem CID153290031
Molecular FormulaC32H33N2O4+
Molecular Weight525.72 g/mol
Exact Mass525.34
IUPAC Name2-[10,10-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)anthracen-9-yl]terephthalic acid
SMILES[2H]C1([2H])N(c2ccc3c(c2)C(C)(C)C2=CC(=[N+]4C([2H])([2H])C([2H])([2H])C([2H])([2H])C4([2H])[2H])C=CC2=C3c2cc(C(=O)O)ccc2C(=O)O)C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C32H32N2O4/c1-32(2)27-18-21(33-13-3-4-14-33)8-11-24(27)29(26-17-20(30(35)36)7-10-23(26)31(37)38)25-12-9-22(19-28(25)32)34-15-5-6-16-34/h7-12,17-19H,3-6,13-16H2,1-2H3,(H-,35,36,37,38)/p+1/i3D2,4D2,5D2,6D2,13D2,14D2,15D2,16D2
InChIKeyXIONIUMVEOUOMC-YPJUUGFLSA-O
XLogP5.52
TPSA80.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.72
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[10,10-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)anthracen-9-yl]terephthalic acid?
The IUPAC name of 2-[10,10-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)anthracen-9-yl]terephthalic acid (CID 153290031) is 2-[10,10-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)anthracen-9-yl]terephthalic acid.
What is the SMILES notation for 2-[10,10-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)anthracen-9-yl]terephthalic acid?
The canonical SMILES for 2-[10,10-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)anthracen-9-yl]terephthalic acid is [2H]C1([2H])N(c2ccc3c(c2)C(C)(C)C2=CC(=[N+]4C([2H])([2H])C([2H])([2H])C([2H])([2H])C4([2H])[2H])C=CC2=C3c2cc(C(=O)O)ccc2C(=O)O)C([2H])([2H])C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 2-[10,10-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)anthracen-9-yl]terephthalic acid?
The InChIKey is XIONIUMVEOUOMC-YPJUUGFLSA-O. The full InChI is InChI=1S/C32H32N2O4/c1-32(2)27-18-21(33-13-3-4-14-33)8-11-24(27)29(26-17-20(30(35)36)7-10-23(26)31(37)38)25-12-9-22(19-28(25)32)34-15-5-6-16-34/h7-12,17-19H,3-6,13-16H2,1-2H3,(H-,35,36,37,38)/p+1/i3D2,4D2,5D2,6D2,13D2,14D2,15D2,16D2.
What are the key properties of 2-[10,10-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)anthracen-9-yl]terephthalic acid?
2-[10,10-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)anthracen-9-yl]terephthalic acid has a molecular weight of 525.72 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10,10-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)anthracen-9-yl]terephthalic acid is sourced from PubChem (CID 153290031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).