2-[2-(4-carboxyphenyl)ethyl]-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]-4-phenylsulfanylbenzoic acid

C43H45N6O4S+3 — CID 58214342

IUPAC2-[2-(4-carboxyphenyl)ethyl]-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]-4-phenylsulfanylbenzoic acid
SMILESCN(C)c1cc[n+](-c2c(CCc3ccc(C(=O)O)cc3)c(C(=O)O)c(-[n+]3ccc(N(C)C)cc3)c(-[n+]3ccc(N(C)C)cc3)c2Sc2ccccc2)cc1
InChIInChI=1S/C43H43N6O4S/c1-44(2)32-18-24-47(25-19-32)38-36(17-14-30-12-15-31(16-13-30)42(50)51)37(43(52)53)39(48-26-20-33(21-27-48)45(3)4)40(41(38)54-35-10-8-7-9-11-35)49-28-22-34(23-29-49)46(5)6/h7-13,15-16,18-29H,14,17H2,1-6H3/q+1/p+2
InChIKeyAWYPFNFEUPRQRF-UHFFFAOYSA-P
MW741.94 g/mol
LogP6.05
Rot. Bonds13

About 2-[2-(4-carboxyphenyl)ethyl]-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]-4-phenylsulfanylbenzoic acid

2-[2-(4-carboxyphenyl)ethyl]-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]-4-phenylsulfanylbenzoic acid (PubChem CID 58214342) has the molecular formula C43H45N6O4S+3 and a molecular weight of 741.94 g/mol. Its IUPAC name is 2-[2-(4-carboxyphenyl)ethyl]-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]-4-phenylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-(4-carboxyphenyl)ethyl]-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]-4-phenylsulfanylbenzoic acid
PubChem CID58214342
Molecular FormulaC43H45N6O4S+3
Molecular Weight741.94 g/mol
Exact Mass741.32
IUPAC Name2-[2-(4-carboxyphenyl)ethyl]-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]-4-phenylsulfanylbenzoic acid
SMILESCN(C)c1cc[n+](-c2c(CCc3ccc(C(=O)O)cc3)c(C(=O)O)c(-[n+]3ccc(N(C)C)cc3)c(-[n+]3ccc(N(C)C)cc3)c2Sc2ccccc2)cc1
InChIInChI=1S/C43H43N6O4S/c1-44(2)32-18-24-47(25-19-32)38-36(17-14-30-12-15-31(16-13-30)42(50)51)37(43(52)53)39(48-26-20-33(21-27-48)45(3)4)40(41(38)54-35-10-8-7-9-11-35)49-28-22-34(23-29-49)46(5)6/h7-13,15-16,18-29H,14,17H2,1-6H3/q+1/p+2
InChIKeyAWYPFNFEUPRQRF-UHFFFAOYSA-P
XLogP6.05
TPSA95.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.94
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-carboxyphenyl)ethyl]-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]-4-phenylsulfanylbenzoic acid?
The IUPAC name of 2-[2-(4-carboxyphenyl)ethyl]-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]-4-phenylsulfanylbenzoic acid (CID 58214342) is 2-[2-(4-carboxyphenyl)ethyl]-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]-4-phenylsulfanylbenzoic acid.
What is the SMILES notation for 2-[2-(4-carboxyphenyl)ethyl]-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]-4-phenylsulfanylbenzoic acid?
The canonical SMILES for 2-[2-(4-carboxyphenyl)ethyl]-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]-4-phenylsulfanylbenzoic acid is CN(C)c1cc[n+](-c2c(CCc3ccc(C(=O)O)cc3)c(C(=O)O)c(-[n+]3ccc(N(C)C)cc3)c(-[n+]3ccc(N(C)C)cc3)c2Sc2ccccc2)cc1.
What is the InChIKey of 2-[2-(4-carboxyphenyl)ethyl]-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]-4-phenylsulfanylbenzoic acid?
The InChIKey is AWYPFNFEUPRQRF-UHFFFAOYSA-P. The full InChI is InChI=1S/C43H43N6O4S/c1-44(2)32-18-24-47(25-19-32)38-36(17-14-30-12-15-31(16-13-30)42(50)51)37(43(52)53)39(48-26-20-33(21-27-48)45(3)4)40(41(38)54-35-10-8-7-9-11-35)49-28-22-34(23-29-49)46(5)6/h7-13,15-16,18-29H,14,17H2,1-6H3/q+1/p+2.
What are the key properties of 2-[2-(4-carboxyphenyl)ethyl]-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]-4-phenylsulfanylbenzoic acid?
2-[2-(4-carboxyphenyl)ethyl]-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]-4-phenylsulfanylbenzoic acid has a molecular weight of 741.94 g/mol, XLogP of 6.05, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-carboxyphenyl)ethyl]-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]-4-phenylsulfanylbenzoic acid is sourced from PubChem (CID 58214342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).