2-(3-amino-6-methyliminoxanthen-9-yl)-5-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethylcarbamoyl]-3,6-dichlorobenzoic acid

C45H30Cl2N4O10 — CID 89386259

IUPAC2-(3-amino-6-methyliminoxanthen-9-yl)-5-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethylcarbamoyl]-3,6-dichlorobenzoic acid
SMILESC/N=c1\ccc2c(-c3c(Cl)cc(C(=O)NCCNC(=O)c4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)c(Cl)c3C(=O)O)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C45H30Cl2N4O10/c1-49-22-4-9-29-34(16-22)60-33-15-21(48)3-8-28(33)38(29)39-32(46)19-31(41(47)40(39)45(58)59)43(55)51-13-12-50-42(54)20-2-7-25(30(14-20)44(56)57)37-26-10-5-23(52)17-35(26)61-36-18-24(53)6-11-27(36)37/h2-11,14-19,52H,12-13,48H2,1H3,(H,50,54)(H,51,55)(H,56,57)(H,58,59)/b49-22+
InChIKeyNWRWBSUDQXKQTR-QBXYCMTPSA-N
MW857.66 g/mol
LogP7.76
Rot. Bonds9

About 2-(3-amino-6-methyliminoxanthen-9-yl)-5-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethylcarbamoyl]-3,6-dichlorobenzoic acid

2-(3-amino-6-methyliminoxanthen-9-yl)-5-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethylcarbamoyl]-3,6-dichlorobenzoic acid (PubChem CID 89386259) has the molecular formula C45H30Cl2N4O10 and a molecular weight of 857.66 g/mol. Its IUPAC name is 2-(3-amino-6-methyliminoxanthen-9-yl)-5-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethylcarbamoyl]-3,6-dichlorobenzoic acid.

Molecular Properties

Compound Name2-(3-amino-6-methyliminoxanthen-9-yl)-5-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethylcarbamoyl]-3,6-dichlorobenzoic acid
PubChem CID89386259
Molecular FormulaC45H30Cl2N4O10
Molecular Weight857.66 g/mol
Exact Mass856.13
IUPAC Name2-(3-amino-6-methyliminoxanthen-9-yl)-5-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethylcarbamoyl]-3,6-dichlorobenzoic acid
SMILESC/N=c1\ccc2c(-c3c(Cl)cc(C(=O)NCCNC(=O)c4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)c(Cl)c3C(=O)O)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C45H30Cl2N4O10/c1-49-22-4-9-29-34(16-22)60-33-15-21(48)3-8-28(33)38(29)39-32(46)19-31(41(47)40(39)45(58)59)43(55)51-13-12-50-42(54)20-2-7-25(30(14-20)44(56)57)37-26-10-5-23(52)17-35(26)61-36-18-24(53)6-11-27(36)37/h2-11,14-19,52H,12-13,48H2,1H3,(H,50,54)(H,51,55)(H,56,57)(H,58,59)/b49-22+
InChIKeyNWRWBSUDQXKQTR-QBXYCMTPSA-N
XLogP7.76
TPSA234.76 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.66
LogP ≤ 57.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-6-methyliminoxanthen-9-yl)-5-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethylcarbamoyl]-3,6-dichlorobenzoic acid?
The IUPAC name of 2-(3-amino-6-methyliminoxanthen-9-yl)-5-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethylcarbamoyl]-3,6-dichlorobenzoic acid (CID 89386259) is 2-(3-amino-6-methyliminoxanthen-9-yl)-5-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethylcarbamoyl]-3,6-dichlorobenzoic acid.
What is the SMILES notation for 2-(3-amino-6-methyliminoxanthen-9-yl)-5-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethylcarbamoyl]-3,6-dichlorobenzoic acid?
The canonical SMILES for 2-(3-amino-6-methyliminoxanthen-9-yl)-5-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethylcarbamoyl]-3,6-dichlorobenzoic acid is C/N=c1\ccc2c(-c3c(Cl)cc(C(=O)NCCNC(=O)c4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)c(Cl)c3C(=O)O)c3ccc(N)cc3oc-2c1.
What is the InChIKey of 2-(3-amino-6-methyliminoxanthen-9-yl)-5-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethylcarbamoyl]-3,6-dichlorobenzoic acid?
The InChIKey is NWRWBSUDQXKQTR-QBXYCMTPSA-N. The full InChI is InChI=1S/C45H30Cl2N4O10/c1-49-22-4-9-29-34(16-22)60-33-15-21(48)3-8-28(33)38(29)39-32(46)19-31(41(47)40(39)45(58)59)43(55)51-13-12-50-42(54)20-2-7-25(30(14-20)44(56)57)37-26-10-5-23(52)17-35(26)61-36-18-24(53)6-11-27(36)37/h2-11,14-19,52H,12-13,48H2,1H3,(H,50,54)(H,51,55)(H,56,57)(H,58,59)/b49-22+.
What are the key properties of 2-(3-amino-6-methyliminoxanthen-9-yl)-5-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethylcarbamoyl]-3,6-dichlorobenzoic acid?
2-(3-amino-6-methyliminoxanthen-9-yl)-5-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethylcarbamoyl]-3,6-dichlorobenzoic acid has a molecular weight of 857.66 g/mol, XLogP of 7.76, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-6-methyliminoxanthen-9-yl)-5-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethylcarbamoyl]-3,6-dichlorobenzoic acid is sourced from PubChem (CID 89386259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).