CID 170850565

C22H23N3NaO6S — CID 170850565

IUPAC—
SMILESCC(=O)Nc1cccc2c1C(=O)c1c(NC3CCCCC3)cc(S(=O)(=O)O)c(N)c1C2=O.[Na]
InChIInChI=1S/C22H23N3O6S.Na/c1-11(26)24-14-9-5-8-13-17(14)22(28)18-15(25-12-6-3-2-4-7-12)10-16(32(29,30)31)20(23)19(18)21(13)27;/h5,8-10,12,25H,2-4,6-7,23H2,1H3,(H,24,26)(H,29,30,31);
InChIKeyOLPAPUSQLYWONE-UHFFFAOYSA-N
MW480.50 g/mol
LogP2.61
Rot. Bonds4

About CID 170850565

CID 170850565 (PubChem CID 170850565) has the molecular formula C22H23N3NaO6S and a molecular weight of 480.50 g/mol.

Molecular Properties

Compound NameCID 170850565
PubChem CID170850565
Molecular FormulaC22H23N3NaO6S
Molecular Weight480.50 g/mol
Exact Mass480.12
IUPAC Name—
SMILESCC(=O)Nc1cccc2c1C(=O)c1c(NC3CCCCC3)cc(S(=O)(=O)O)c(N)c1C2=O.[Na]
InChIInChI=1S/C22H23N3O6S.Na/c1-11(26)24-14-9-5-8-13-17(14)22(28)18-15(25-12-6-3-2-4-7-12)10-16(32(29,30)31)20(23)19(18)21(13)27;/h5,8-10,12,25H,2-4,6-7,23H2,1H3,(H,24,26)(H,29,30,31);
InChIKeyOLPAPUSQLYWONE-UHFFFAOYSA-N
XLogP2.61
TPSA155.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Acid Blue 25
CID 23675622
Reactive Blue 19
CID 17409
Acid Blue 62
CID 23678881
Acid Green 25
CID 20431
Acid Blue 129
CID 23675739
Acid Blue 40
CID 23672996
1-Amino-9,10-dihydro-9,10-dioxo-4-(phenylamino)-2-anthracenesulfonic acid
CID 22916
Psb-0739
CID 44583582
2-Anthracenesulfonic acid, 1-amino-4-((4-((2-bromo-1-oxo-2-propen-1-yl)amino)-2-sulfophenyl)amino)-9,10-dihydro-9,10-dioxo-, sodium salt (1:2)
CID 166108
1,4-Diamino-9,10-dihydro-9,10-dioxoanthracene-2-sulphonic acid
CID 77725
Disodium 1-amino-4-((3-amino-4-sulfophenyl)amino)-9,10-dihydro-9
CID 165525
2-Anthracenesulfonic acid, 4-((4-(acetylamino)phenyl)amino)-1-amino-9,10-dihydro-9,10-dioxo-
CID 22936

Frequently Asked Questions

What is the IUPAC name of CID 170850565?
The IUPAC name of CID 170850565 (CID 170850565) is not available.
What is the SMILES notation for CID 170850565?
The canonical SMILES for CID 170850565 is CC(=O)Nc1cccc2c1C(=O)c1c(NC3CCCCC3)cc(S(=O)(=O)O)c(N)c1C2=O.[Na].
What is the InChIKey of CID 170850565?
The InChIKey is OLPAPUSQLYWONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S.Na/c1-11(26)24-14-9-5-8-13-17(14)22(28)18-15(25-12-6-3-2-4-7-12)10-16(32(29,30)31)20(23)19(18)21(13)27;/h5,8-10,12,25H,2-4,6-7,23H2,1H3,(H,24,26)(H,29,30,31);.
What are the key properties of CID 170850565?
CID 170850565 has a molecular weight of 480.50 g/mol, XLogP of 2.61, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170850565 is sourced from PubChem (CID 170850565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).