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

C36H42N4O8 — CID 59481151

IUPAC4-[4-[3,6-bis[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)pyrazin-2-yl]phenyl]benzoic acid
SMILESCOCCN(CCOC)c1nc(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)c(N(CCOC)CCOC)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C36H42N4O8/c1-45-21-17-39(18-22-46-2)33-31(27-9-5-25(6-10-27)26-7-13-29(14-8-26)35(41)42)37-34(40(19-23-47-3)20-24-48-4)32(38-33)28-11-15-30(16-12-28)36(43)44/h5-16H,17-24H2,1-4H3,(H,41,42)(H,43,44)
InChIKeyAXAWFWLDLMPTNY-UHFFFAOYSA-N
MW658.75 g/mol
LogP5.07
Rot. Bonds19

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

4-[4-[3,6-bis[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)pyrazin-2-yl]phenyl]benzoic acid (PubChem CID 59481151) has the molecular formula C36H42N4O8 and a molecular weight of 658.75 g/mol. Its IUPAC name is 4-[4-[3,6-bis[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)pyrazin-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[3,6-bis[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)pyrazin-2-yl]phenyl]benzoic acid
PubChem CID59481151
Molecular FormulaC36H42N4O8
Molecular Weight658.75 g/mol
Exact Mass658.30
IUPAC Name4-[4-[3,6-bis[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)pyrazin-2-yl]phenyl]benzoic acid
SMILESCOCCN(CCOC)c1nc(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)c(N(CCOC)CCOC)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C36H42N4O8/c1-45-21-17-39(18-22-46-2)33-31(27-9-5-25(6-10-27)26-7-13-29(14-8-26)35(41)42)37-34(40(19-23-47-3)20-24-48-4)32(38-33)28-11-15-30(16-12-28)36(43)44/h5-16H,17-24H2,1-4H3,(H,41,42)(H,43,44)
InChIKeyAXAWFWLDLMPTNY-UHFFFAOYSA-N
XLogP5.07
TPSA143.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.75
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3,6-bis[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)pyrazin-2-yl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[3,6-bis[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)pyrazin-2-yl]phenyl]benzoic acid (CID 59481151) is 4-[4-[3,6-bis[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)pyrazin-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[3,6-bis[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)pyrazin-2-yl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[3,6-bis[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)pyrazin-2-yl]phenyl]benzoic acid is COCCN(CCOC)c1nc(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)c(N(CCOC)CCOC)nc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-[3,6-bis[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)pyrazin-2-yl]phenyl]benzoic acid?
The InChIKey is AXAWFWLDLMPTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O8/c1-45-21-17-39(18-22-46-2)33-31(27-9-5-25(6-10-27)26-7-13-29(14-8-26)35(41)42)37-34(40(19-23-47-3)20-24-48-4)32(38-33)28-11-15-30(16-12-28)36(43)44/h5-16H,17-24H2,1-4H3,(H,41,42)(H,43,44).
What are the key properties of 4-[4-[3,6-bis[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)pyrazin-2-yl]phenyl]benzoic acid?
4-[4-[3,6-bis[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)pyrazin-2-yl]phenyl]benzoic acid has a molecular weight of 658.75 g/mol, XLogP of 5.07, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3,6-bis[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)pyrazin-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 59481151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).