4-[2-[4-carboxy-N-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]anilino]ethyl-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]amino]benzoic acid

C48H42N4O12 — CID 134540937

IUPAC4-[2-[4-carboxy-N-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]anilino]ethyl-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]amino]benzoic acid
SMILESO=C(O)c1ccc(N(CCN(CCN(c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc2)CCN(c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C48H42N4O12/c53-43(54)31-1-13-37(14-2-31)49(27-29-51(39-17-5-33(6-18-39)45(57)58)40-19-7-34(8-20-40)46(59)60)25-26-50(38-15-3-32(4-16-38)44(55)56)28-30-52(41-21-9-35(10-22-41)47(61)62)42-23-11-36(12-24-42)48(63)64/h1-24H,25-30H2,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)
InChIKeyLMVGUIVFVOITEP-UHFFFAOYSA-N
MW866.88 g/mol
LogP7.87
Rot. Bonds21

About 4-[2-[4-carboxy-N-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]anilino]ethyl-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]amino]benzoic acid

4-[2-[4-carboxy-N-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]anilino]ethyl-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]amino]benzoic acid (PubChem CID 134540937) has the molecular formula C48H42N4O12 and a molecular weight of 866.88 g/mol. Its IUPAC name is 4-[2-[4-carboxy-N-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]anilino]ethyl-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-carboxy-N-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]anilino]ethyl-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]amino]benzoic acid
PubChem CID134540937
Molecular FormulaC48H42N4O12
Molecular Weight866.88 g/mol
Exact Mass866.28
IUPAC Name4-[2-[4-carboxy-N-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]anilino]ethyl-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]amino]benzoic acid
SMILESO=C(O)c1ccc(N(CCN(CCN(c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc2)CCN(c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C48H42N4O12/c53-43(54)31-1-13-37(14-2-31)49(27-29-51(39-17-5-33(6-18-39)45(57)58)40-19-7-34(8-20-40)46(59)60)25-26-50(38-15-3-32(4-16-38)44(55)56)28-30-52(41-21-9-35(10-22-41)47(61)62)42-23-11-36(12-24-42)48(63)64/h1-24H,25-30H2,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)
InChIKeyLMVGUIVFVOITEP-UHFFFAOYSA-N
XLogP7.87
TPSA236.76 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.88
LogP ≤ 57.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[bis(2-methylsulfonylethyl)amino]benzoic acid
CID 23168887
4-[bis(4-hydroxypentyl)amino]benzoic acid
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CID 160582437
4-[2-carboxyethyl(hexyl)amino]benzoic acid
CID 82318275
4-[[4-[bis(prop-2-enyl)amino]phenyl]diazenyl]benzoic acid
CID 87986798
4-[[N-[(4-carboxyphenyl)methyl]anilino]methyl]benzoic acid
CID 101475742
terephthalic acid;dihydrofluoride
CID 70485309
chromium;terephthalic acid
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bismuthane;terephthalic acid
CID 173299583
4-[2-hydroxyethyl(prop-2-enoyl)amino]benzoic acid
CID 60832777
CID 69397190
CID 69397190
bis(2-[bis(2-hydroxyethyl)amino]ethanol);terephthalic acid
CID 173440461

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-carboxy-N-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]anilino]ethyl-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]amino]benzoic acid?
The IUPAC name of 4-[2-[4-carboxy-N-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]anilino]ethyl-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]amino]benzoic acid (CID 134540937) is 4-[2-[4-carboxy-N-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]anilino]ethyl-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]amino]benzoic acid.
What is the SMILES notation for 4-[2-[4-carboxy-N-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]anilino]ethyl-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]amino]benzoic acid?
The canonical SMILES for 4-[2-[4-carboxy-N-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]anilino]ethyl-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]amino]benzoic acid is O=C(O)c1ccc(N(CCN(CCN(c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc2)CCN(c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-[4-carboxy-N-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]anilino]ethyl-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]amino]benzoic acid?
The InChIKey is LMVGUIVFVOITEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42N4O12/c53-43(54)31-1-13-37(14-2-31)49(27-29-51(39-17-5-33(6-18-39)45(57)58)40-19-7-34(8-20-40)46(59)60)25-26-50(38-15-3-32(4-16-38)44(55)56)28-30-52(41-21-9-35(10-22-41)47(61)62)42-23-11-36(12-24-42)48(63)64/h1-24H,25-30H2,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64).
What are the key properties of 4-[2-[4-carboxy-N-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]anilino]ethyl-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]amino]benzoic acid?
4-[2-[4-carboxy-N-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]anilino]ethyl-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]amino]benzoic acid has a molecular weight of 866.88 g/mol, XLogP of 7.87, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-carboxy-N-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]anilino]ethyl-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]amino]benzoic acid is sourced from PubChem (CID 134540937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).