disodium;9-[4-[[[4-(aminomethyl)phenyl]methyl-[4-[[(E)-3-carboxyprop-2-enoyl]-oxidoamino]butyl]carbamothioyl]amino]-2-carboxyphenyl]-6-oxoxanthen-3-olate

C37H32N4Na2O9S — CID 71733941

IUPACdisodium;9-[4-[[[4-(aminomethyl)phenyl]methyl-[4-[[(E)-3-carboxyprop-2-enoyl]-oxidoamino]butyl]carbamothioyl]amino]-2-carboxyphenyl]-6-oxoxanthen-3-olate
SMILESNCc1ccc(CN(CCCCN([O-])C(=O)/C=C/C(=O)O)C(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc([O-])ccc34)c(C(=O)O)c2)cc1.[Na+].[Na+]
InChIInChI=1S/C37H33N4O9S.2Na/c38-20-22-3-5-23(6-4-22)21-40(15-1-2-16-41(49)33(44)13-14-34(45)46)37(51)39-24-7-10-27(30(17-24)36(47)48)35-28-11-8-25(42)18-31(28)50-32-19-26(43)9-12-29(32)35;;/h3-14,17-19,42H,1-2,15-16,20-21,38H2,(H,39,51)(H,45,46)(H,47,48);;/q-1;2*+1/p-1/b14-13+;;
InChIKeyPCIOMRRFYBIAJE-QDBORUFSSA-M
MW754.73 g/mol
LogP-1.25
Rot. Bonds13

About disodium;9-[4-[[[4-(aminomethyl)phenyl]methyl-[4-[[(E)-3-carboxyprop-2-enoyl]-oxidoamino]butyl]carbamothioyl]amino]-2-carboxyphenyl]-6-oxoxanthen-3-olate

disodium;9-[4-[[[4-(aminomethyl)phenyl]methyl-[4-[[(E)-3-carboxyprop-2-enoyl]-oxidoamino]butyl]carbamothioyl]amino]-2-carboxyphenyl]-6-oxoxanthen-3-olate (PubChem CID 71733941) has the molecular formula C37H32N4Na2O9S and a molecular weight of 754.73 g/mol. Its IUPAC name is disodium;9-[4-[[[4-(aminomethyl)phenyl]methyl-[4-[[(E)-3-carboxyprop-2-enoyl]-oxidoamino]butyl]carbamothioyl]amino]-2-carboxyphenyl]-6-oxoxanthen-3-olate.

Molecular Properties

Compound Namedisodium;9-[4-[[[4-(aminomethyl)phenyl]methyl-[4-[[(E)-3-carboxyprop-2-enoyl]-oxidoamino]butyl]carbamothioyl]amino]-2-carboxyphenyl]-6-oxoxanthen-3-olate
PubChem CID71733941
Molecular FormulaC37H32N4Na2O9S
Molecular Weight754.73 g/mol
Exact Mass754.17
IUPAC Namedisodium;9-[4-[[[4-(aminomethyl)phenyl]methyl-[4-[[(E)-3-carboxyprop-2-enoyl]-oxidoamino]butyl]carbamothioyl]amino]-2-carboxyphenyl]-6-oxoxanthen-3-olate
SMILESNCc1ccc(CN(CCCCN([O-])C(=O)/C=C/C(=O)O)C(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc([O-])ccc34)c(C(=O)O)c2)cc1.[Na+].[Na+]
InChIInChI=1S/C37H33N4O9S.2Na/c38-20-22-3-5-23(6-4-22)21-40(15-1-2-16-41(49)33(44)13-14-34(45)46)37(51)39-24-7-10-27(30(17-24)36(47)48)35-28-11-8-25(42)18-31(28)50-32-19-26(43)9-12-29(32)35;;/h3-14,17-19,42H,1-2,15-16,20-21,38H2,(H,39,51)(H,45,46)(H,47,48);;/q-1;2*+1/p-1/b14-13+;;
InChIKeyPCIOMRRFYBIAJE-QDBORUFSSA-M
XLogP-1.25
TPSA212.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500754.73
LogP ≤ 5-1.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-{[({2-[4-(Aminosulfonyl)phenyl]ethyl}amino)carbonothioyl]amino}-2-(6-Hydroxy-3-Oxo-3h-Xanthen-9-Yl)benzoic Acid
CID 11353795
5-{3-[2-(4-Sulfamoyl-phenyl)-ethyl]-ureido}-Fluorescein
CID 44577440
5-[({5-[(2S)-2-({2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-3-yl}formamido)-4-carboxybutanamido]pentyl}carbamothioyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
CID 44421434
5-[[4-[4-[[6-[3-[(4-Tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]piperazine-1-carbothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 118729090
2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-5-[3-(4-sulfamoyl-benzyl)-thioureido]-benzoic acid
CID 11467281
2-(3-Hydroxy-6-oxoxanthen-9-yl)-5-[(4-sulfamoyloxyphenyl)carbamothioylamino]benzoic acid
CID 53371608
Fluoresceinylthioureido
CID 49866988
fl-SAHA
CID 122197913
H-Tyr-Pro-Phe-Phe-NH-(CH2)5-NH-(C=S)-NH-fluorescein
CID 11593284
5-[6-[[(4E,6Z,8S,9S,10E,12S,13S,14S,16R)-9-carbamoyloxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]amino]hexoxycarbothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 44351853
(S)-1-(4,4-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid 1-(2-{3-[3-carboxy-4-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-phenyl]-thioureido}-ethyl)-4-phenyl-butyl ester
CID 44368603
(S)-1-[2-Oxo-2-(3,4,5-trimethoxy-phenyl)-acetyl]-piperidine-2-carboxylic acid 4-{3-[3-carboxy-4-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-phenyl]-thioureido}-butyl ester
CID 44368604

Frequently Asked Questions

What is the IUPAC name of disodium;9-[4-[[[4-(aminomethyl)phenyl]methyl-[4-[[(E)-3-carboxyprop-2-enoyl]-oxidoamino]butyl]carbamothioyl]amino]-2-carboxyphenyl]-6-oxoxanthen-3-olate?
The IUPAC name of disodium;9-[4-[[[4-(aminomethyl)phenyl]methyl-[4-[[(E)-3-carboxyprop-2-enoyl]-oxidoamino]butyl]carbamothioyl]amino]-2-carboxyphenyl]-6-oxoxanthen-3-olate (CID 71733941) is disodium;9-[4-[[[4-(aminomethyl)phenyl]methyl-[4-[[(E)-3-carboxyprop-2-enoyl]-oxidoamino]butyl]carbamothioyl]amino]-2-carboxyphenyl]-6-oxoxanthen-3-olate.
What is the SMILES notation for disodium;9-[4-[[[4-(aminomethyl)phenyl]methyl-[4-[[(E)-3-carboxyprop-2-enoyl]-oxidoamino]butyl]carbamothioyl]amino]-2-carboxyphenyl]-6-oxoxanthen-3-olate?
The canonical SMILES for disodium;9-[4-[[[4-(aminomethyl)phenyl]methyl-[4-[[(E)-3-carboxyprop-2-enoyl]-oxidoamino]butyl]carbamothioyl]amino]-2-carboxyphenyl]-6-oxoxanthen-3-olate is NCc1ccc(CN(CCCCN([O-])C(=O)/C=C/C(=O)O)C(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc([O-])ccc34)c(C(=O)O)c2)cc1.[Na+].[Na+].
What is the InChIKey of disodium;9-[4-[[[4-(aminomethyl)phenyl]methyl-[4-[[(E)-3-carboxyprop-2-enoyl]-oxidoamino]butyl]carbamothioyl]amino]-2-carboxyphenyl]-6-oxoxanthen-3-olate?
The InChIKey is PCIOMRRFYBIAJE-QDBORUFSSA-M. The full InChI is InChI=1S/C37H33N4O9S.2Na/c38-20-22-3-5-23(6-4-22)21-40(15-1-2-16-41(49)33(44)13-14-34(45)46)37(51)39-24-7-10-27(30(17-24)36(47)48)35-28-11-8-25(42)18-31(28)50-32-19-26(43)9-12-29(32)35;;/h3-14,17-19,42H,1-2,15-16,20-21,38H2,(H,39,51)(H,45,46)(H,47,48);;/q-1;2*+1/p-1/b14-13+;;.
What are the key properties of disodium;9-[4-[[[4-(aminomethyl)phenyl]methyl-[4-[[(E)-3-carboxyprop-2-enoyl]-oxidoamino]butyl]carbamothioyl]amino]-2-carboxyphenyl]-6-oxoxanthen-3-olate?
disodium;9-[4-[[[4-(aminomethyl)phenyl]methyl-[4-[[(E)-3-carboxyprop-2-enoyl]-oxidoamino]butyl]carbamothioyl]amino]-2-carboxyphenyl]-6-oxoxanthen-3-olate has a molecular weight of 754.73 g/mol, XLogP of -1.25, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;9-[4-[[[4-(aminomethyl)phenyl]methyl-[4-[[(E)-3-carboxyprop-2-enoyl]-oxidoamino]butyl]carbamothioyl]amino]-2-carboxyphenyl]-6-oxoxanthen-3-olate is sourced from PubChem (CID 71733941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).