4-[4-[[[2-[[3-carboxy-4-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoyl]amino]acetyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid

C48H35N3O12 — CID 20716841

IUPAC4-[4-[[[2-[[3-carboxy-4-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoyl]amino]acetyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
SMILESC=c1ccc2c(c1)Oc1cc(N(C)C)ccc1C=2c1ccc(C(=O)NCC(=O)NCc2c(O)ccc3c(-c4ccc(C(=O)O)cc4C(=O)O)c4ccc(=O)cc-4oc23)cc1C(=O)O
InChIInChI=1S/C48H35N3O12/c1-23-4-9-30-38(16-23)62-39-19-26(51(2)3)7-12-31(39)42(30)28-10-5-24(17-34(28)47(58)59)45(55)50-22-41(54)49-21-36-37(53)15-14-33-43(32-13-8-27(52)20-40(32)63-44(33)36)29-11-6-25(46(56)57)18-35(29)48(60)61/h4-20,53H,1,21-22H2,2-3H3,(H,49,54)(H,50,55)(H,56,57)(H,58,59)(H,60,61)
InChIKeyZKUCATGKHJCVFO-UHFFFAOYSA-N
MW845.82 g/mol
LogP5.24
Rot. Bonds11

About 4-[4-[[[2-[[3-carboxy-4-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoyl]amino]acetyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid

4-[4-[[[2-[[3-carboxy-4-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoyl]amino]acetyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid (PubChem CID 20716841) has the molecular formula C48H35N3O12 and a molecular weight of 845.82 g/mol. Its IUPAC name is 4-[4-[[[2-[[3-carboxy-4-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoyl]amino]acetyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[4-[[[2-[[3-carboxy-4-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoyl]amino]acetyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
PubChem CID20716841
Molecular FormulaC48H35N3O12
Molecular Weight845.82 g/mol
Exact Mass845.22
IUPAC Name4-[4-[[[2-[[3-carboxy-4-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoyl]amino]acetyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
SMILESC=c1ccc2c(c1)Oc1cc(N(C)C)ccc1C=2c1ccc(C(=O)NCC(=O)NCc2c(O)ccc3c(-c4ccc(C(=O)O)cc4C(=O)O)c4ccc(=O)cc-4oc23)cc1C(=O)O
InChIInChI=1S/C48H35N3O12/c1-23-4-9-30-38(16-23)62-39-19-26(51(2)3)7-12-31(39)42(30)28-10-5-24(17-34(28)47(58)59)45(55)50-22-41(54)49-21-36-37(53)15-14-33-43(32-13-8-27(52)20-40(32)63-44(33)36)29-11-6-25(46(56)57)18-35(29)48(60)61/h4-20,53H,1,21-22H2,2-3H3,(H,49,54)(H,50,55)(H,56,57)(H,58,59)(H,60,61)
InChIKeyZKUCATGKHJCVFO-UHFFFAOYSA-N
XLogP5.24
TPSA233.01 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.82
LogP ≤ 55.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', '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 4-[4-[[[2-[[3-carboxy-4-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoyl]amino]acetyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[4-[[[2-[[3-carboxy-4-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoyl]amino]acetyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid (CID 20716841) is 4-[4-[[[2-[[3-carboxy-4-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoyl]amino]acetyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[4-[[[2-[[3-carboxy-4-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoyl]amino]acetyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[4-[[[2-[[3-carboxy-4-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoyl]amino]acetyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid is C=c1ccc2c(c1)Oc1cc(N(C)C)ccc1C=2c1ccc(C(=O)NCC(=O)NCc2c(O)ccc3c(-c4ccc(C(=O)O)cc4C(=O)O)c4ccc(=O)cc-4oc23)cc1C(=O)O.
What is the InChIKey of 4-[4-[[[2-[[3-carboxy-4-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoyl]amino]acetyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is ZKUCATGKHJCVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35N3O12/c1-23-4-9-30-38(16-23)62-39-19-26(51(2)3)7-12-31(39)42(30)28-10-5-24(17-34(28)47(58)59)45(55)50-22-41(54)49-21-36-37(53)15-14-33-43(32-13-8-27(52)20-40(32)63-44(33)36)29-11-6-25(46(56)57)18-35(29)48(60)61/h4-20,53H,1,21-22H2,2-3H3,(H,49,54)(H,50,55)(H,56,57)(H,58,59)(H,60,61).
What are the key properties of 4-[4-[[[2-[[3-carboxy-4-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoyl]amino]acetyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid?
4-[4-[[[2-[[3-carboxy-4-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoyl]amino]acetyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 845.82 g/mol, XLogP of 5.24, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[2-[[3-carboxy-4-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoyl]amino]acetyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 20716841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).