7-(4-tert-butylphenoxy)-2-[[2-carboxy-2-(4-phenylphenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylic acid

C36H37N2O6+ — CID 91187544

IUPAC7-(4-tert-butylphenoxy)-2-[[2-carboxy-2-(4-phenylphenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylic acid
SMILESCC(C)(C)c1ccc(Oc2ccc3c(c2)C[N+](C(=O)O)(C(=O)NCC(C(=O)O)c2ccc(-c4ccccc4)cc2)CC3)cc1
InChIInChI=1S/C36H36N2O6/c1-36(2,3)29-14-17-30(18-15-29)44-31-16-13-26-19-20-38(35(42)43,23-28(26)21-31)34(41)37-22-32(33(39)40)27-11-9-25(10-12-27)24-7-5-4-6-8-24/h4-18,21,32H,19-20,22-23H2,1-3H3,(H2-,37,39,40,41,42,43)/p+1
InChIKeyHQUOLSLBOWQTFL-UHFFFAOYSA-O
MW593.70 g/mol
LogP7.57
Rot. Bonds7

About 7-(4-tert-butylphenoxy)-2-[[2-carboxy-2-(4-phenylphenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylic acid

7-(4-tert-butylphenoxy)-2-[[2-carboxy-2-(4-phenylphenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylic acid (PubChem CID 91187544) has the molecular formula C36H37N2O6+ and a molecular weight of 593.70 g/mol. Its IUPAC name is 7-(4-tert-butylphenoxy)-2-[[2-carboxy-2-(4-phenylphenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylic acid.

Molecular Properties

Compound Name7-(4-tert-butylphenoxy)-2-[[2-carboxy-2-(4-phenylphenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylic acid
PubChem CID91187544
Molecular FormulaC36H37N2O6+
Molecular Weight593.70 g/mol
Exact Mass593.26
IUPAC Name7-(4-tert-butylphenoxy)-2-[[2-carboxy-2-(4-phenylphenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylic acid
SMILESCC(C)(C)c1ccc(Oc2ccc3c(c2)C[N+](C(=O)O)(C(=O)NCC(C(=O)O)c2ccc(-c4ccccc4)cc2)CC3)cc1
InChIInChI=1S/C36H36N2O6/c1-36(2,3)29-14-17-30(18-15-29)44-31-16-13-26-19-20-38(35(42)43,23-28(26)21-31)34(41)37-22-32(33(39)40)27-11-9-25(10-12-27)24-7-5-4-6-8-24/h4-18,21,32H,19-20,22-23H2,1-3H3,(H2-,37,39,40,41,42,43)/p+1
InChIKeyHQUOLSLBOWQTFL-UHFFFAOYSA-O
XLogP7.57
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.70
LogP ≤ 57.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 7-(4-tert-butylphenoxy)-2-[[2-carboxy-2-(4-phenylphenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylic acid?
The IUPAC name of 7-(4-tert-butylphenoxy)-2-[[2-carboxy-2-(4-phenylphenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylic acid (CID 91187544) is 7-(4-tert-butylphenoxy)-2-[[2-carboxy-2-(4-phenylphenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylic acid.
What is the SMILES notation for 7-(4-tert-butylphenoxy)-2-[[2-carboxy-2-(4-phenylphenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylic acid?
The canonical SMILES for 7-(4-tert-butylphenoxy)-2-[[2-carboxy-2-(4-phenylphenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylic acid is CC(C)(C)c1ccc(Oc2ccc3c(c2)C[N+](C(=O)O)(C(=O)NCC(C(=O)O)c2ccc(-c4ccccc4)cc2)CC3)cc1.
What is the InChIKey of 7-(4-tert-butylphenoxy)-2-[[2-carboxy-2-(4-phenylphenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylic acid?
The InChIKey is HQUOLSLBOWQTFL-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H36N2O6/c1-36(2,3)29-14-17-30(18-15-29)44-31-16-13-26-19-20-38(35(42)43,23-28(26)21-31)34(41)37-22-32(33(39)40)27-11-9-25(10-12-27)24-7-5-4-6-8-24/h4-18,21,32H,19-20,22-23H2,1-3H3,(H2-,37,39,40,41,42,43)/p+1.
What are the key properties of 7-(4-tert-butylphenoxy)-2-[[2-carboxy-2-(4-phenylphenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylic acid?
7-(4-tert-butylphenoxy)-2-[[2-carboxy-2-(4-phenylphenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylic acid has a molecular weight of 593.70 g/mol, XLogP of 7.57, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-tert-butylphenoxy)-2-[[2-carboxy-2-(4-phenylphenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylic acid is sourced from PubChem (CID 91187544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).