4-[(E)-2-[3,6-bis[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)pyrazin-2-yl]ethenyl]benzoic acid

C32H40N4O8 — CID 59481152

IUPAC4-[(E)-2-[3,6-bis[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)pyrazin-2-yl]ethenyl]benzoic acid
SMILESCOCCN(CCOC)c1nc(-c2ccc(C(=O)O)cc2)c(N(CCOC)CCOC)nc1/C=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C32H40N4O8/c1-41-19-15-35(16-20-42-2)29-27(14-7-23-5-8-25(9-6-23)31(37)38)33-30(36(17-21-43-3)18-22-44-4)28(34-29)24-10-12-26(13-11-24)32(39)40/h5-14H,15-22H2,1-4H3,(H,37,38)(H,39,40)/b14-7+
InChIKeyZUQAGTWJELRUPC-VGOFMYFVSA-N
MW608.69 g/mol
LogP3.91
Rot. Bonds19

About 4-[(E)-2-[3,6-bis[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)pyrazin-2-yl]ethenyl]benzoic acid

4-[(E)-2-[3,6-bis[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)pyrazin-2-yl]ethenyl]benzoic acid (PubChem CID 59481152) has the molecular formula C32H40N4O8 and a molecular weight of 608.69 g/mol. Its IUPAC name is 4-[(E)-2-[3,6-bis[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)pyrazin-2-yl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[3,6-bis[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)pyrazin-2-yl]ethenyl]benzoic acid
PubChem CID59481152
Molecular FormulaC32H40N4O8
Molecular Weight608.69 g/mol
Exact Mass608.28
IUPAC Name4-[(E)-2-[3,6-bis[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)pyrazin-2-yl]ethenyl]benzoic acid
SMILESCOCCN(CCOC)c1nc(-c2ccc(C(=O)O)cc2)c(N(CCOC)CCOC)nc1/C=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C32H40N4O8/c1-41-19-15-35(16-20-42-2)29-27(14-7-23-5-8-25(9-6-23)31(37)38)33-30(36(17-21-43-3)18-22-44-4)28(34-29)24-10-12-26(13-11-24)32(39)40/h5-14H,15-22H2,1-4H3,(H,37,38)(H,39,40)/b14-7+
InChIKeyZUQAGTWJELRUPC-VGOFMYFVSA-N
XLogP3.91
TPSA143.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.69
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[3,6-bis[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)pyrazin-2-yl]ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-[3,6-bis[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)pyrazin-2-yl]ethenyl]benzoic acid (CID 59481152) is 4-[(E)-2-[3,6-bis[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)pyrazin-2-yl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-[3,6-bis[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)pyrazin-2-yl]ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-[3,6-bis[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)pyrazin-2-yl]ethenyl]benzoic acid is COCCN(CCOC)c1nc(-c2ccc(C(=O)O)cc2)c(N(CCOC)CCOC)nc1/C=C/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-2-[3,6-bis[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)pyrazin-2-yl]ethenyl]benzoic acid?
The InChIKey is ZUQAGTWJELRUPC-VGOFMYFVSA-N. The full InChI is InChI=1S/C32H40N4O8/c1-41-19-15-35(16-20-42-2)29-27(14-7-23-5-8-25(9-6-23)31(37)38)33-30(36(17-21-43-3)18-22-44-4)28(34-29)24-10-12-26(13-11-24)32(39)40/h5-14H,15-22H2,1-4H3,(H,37,38)(H,39,40)/b14-7+.
What are the key properties of 4-[(E)-2-[3,6-bis[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)pyrazin-2-yl]ethenyl]benzoic acid?
4-[(E)-2-[3,6-bis[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)pyrazin-2-yl]ethenyl]benzoic acid has a molecular weight of 608.69 g/mol, XLogP of 3.91, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[3,6-bis[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)pyrazin-2-yl]ethenyl]benzoic acid is sourced from PubChem (CID 59481152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).