2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[3-hydroxy-6-oxo-2,7-di(quinolin-4-yl)xanthen-9-yl]phenoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid

C49H40N4O13 — CID 137256055

IUPAC2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[3-hydroxy-6-oxo-2,7-di(quinolin-4-yl)xanthen-9-yl]phenoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CCOCCOc1cc(-c2c3cc(-c4ccnc5ccccc45)c(=O)cc-3oc3cc(O)c(-c4ccnc5ccccc45)cc23)ccc1N(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C49H40N4O13/c54-40-22-42-35(20-33(40)29-11-13-50-37-7-3-1-5-31(29)37)49(36-21-34(41(55)23-43(36)66-42)30-12-14-51-38-8-4-2-6-32(30)38)28-9-10-39(53(26-47(60)61)27-48(62)63)44(19-28)65-18-17-64-16-15-52(24-45(56)57)25-46(58)59/h1-14,19-23,54H,15-18,24-27H2,(H,56,57)(H,58,59)(H,60,61)(H,62,63)
InChIKeyCCHWJFCVBGMEJU-UHFFFAOYSA-N
MW892.87 g/mol
LogP6.54
Rot. Bonds19

About 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[3-hydroxy-6-oxo-2,7-di(quinolin-4-yl)xanthen-9-yl]phenoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid

2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[3-hydroxy-6-oxo-2,7-di(quinolin-4-yl)xanthen-9-yl]phenoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid (PubChem CID 137256055) has the molecular formula C49H40N4O13 and a molecular weight of 892.87 g/mol. Its IUPAC name is 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[3-hydroxy-6-oxo-2,7-di(quinolin-4-yl)xanthen-9-yl]phenoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[3-hydroxy-6-oxo-2,7-di(quinolin-4-yl)xanthen-9-yl]phenoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid
PubChem CID137256055
Molecular FormulaC49H40N4O13
Molecular Weight892.87 g/mol
Exact Mass892.26
IUPAC Name2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[3-hydroxy-6-oxo-2,7-di(quinolin-4-yl)xanthen-9-yl]phenoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CCOCCOc1cc(-c2c3cc(-c4ccnc5ccccc45)c(=O)cc-3oc3cc(O)c(-c4ccnc5ccccc45)cc23)ccc1N(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C49H40N4O13/c54-40-22-42-35(20-33(40)29-11-13-50-37-7-3-1-5-31(29)37)49(36-21-34(41(55)23-43(36)66-42)30-12-14-51-38-8-4-2-6-32(30)38)28-9-10-39(53(26-47(60)61)27-48(62)63)44(19-28)65-18-17-64-16-15-52(24-45(56)57)25-46(58)59/h1-14,19-23,54H,15-18,24-27H2,(H,56,57)(H,58,59)(H,60,61)(H,62,63)
InChIKeyCCHWJFCVBGMEJU-UHFFFAOYSA-N
XLogP6.54
TPSA250.36 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.87
LogP ≤ 56.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[3-hydroxy-6-oxo-2,7-di(quinolin-4-yl)xanthen-9-yl]phenoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[3-hydroxy-6-oxo-2,7-di(quinolin-4-yl)xanthen-9-yl]phenoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[3-hydroxy-6-oxo-2,7-di(quinolin-4-yl)xanthen-9-yl]phenoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid (CID 137256055) is 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[3-hydroxy-6-oxo-2,7-di(quinolin-4-yl)xanthen-9-yl]phenoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[3-hydroxy-6-oxo-2,7-di(quinolin-4-yl)xanthen-9-yl]phenoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[3-hydroxy-6-oxo-2,7-di(quinolin-4-yl)xanthen-9-yl]phenoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid is O=C(O)CN(CCOCCOc1cc(-c2c3cc(-c4ccnc5ccccc45)c(=O)cc-3oc3cc(O)c(-c4ccnc5ccccc45)cc23)ccc1N(CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[3-hydroxy-6-oxo-2,7-di(quinolin-4-yl)xanthen-9-yl]phenoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid?
The InChIKey is CCHWJFCVBGMEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40N4O13/c54-40-22-42-35(20-33(40)29-11-13-50-37-7-3-1-5-31(29)37)49(36-21-34(41(55)23-43(36)66-42)30-12-14-51-38-8-4-2-6-32(30)38)28-9-10-39(53(26-47(60)61)27-48(62)63)44(19-28)65-18-17-64-16-15-52(24-45(56)57)25-46(58)59/h1-14,19-23,54H,15-18,24-27H2,(H,56,57)(H,58,59)(H,60,61)(H,62,63).
What are the key properties of 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[3-hydroxy-6-oxo-2,7-di(quinolin-4-yl)xanthen-9-yl]phenoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid?
2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[3-hydroxy-6-oxo-2,7-di(quinolin-4-yl)xanthen-9-yl]phenoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid has a molecular weight of 892.87 g/mol, XLogP of 6.54, 19 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[3-hydroxy-6-oxo-2,7-di(quinolin-4-yl)xanthen-9-yl]phenoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 137256055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).