CID 137221884

C32H22N4Na2O8S3 — CID 137221884

IUPAC—
SMILESO=S(=O)(O)c1ccc2c(/N=N/c3ccc(Sc4ccc(/N=N/c5c(O)ccc6cc(S(=O)(=O)O)ccc56)cc4)cc3)c(O)ccc2c1.[Na].[Na]
InChIInChI=1S/C32H22N4O8S3.2Na/c37-29-15-1-19-17-25(46(39,40)41)11-13-27(19)31(29)35-33-21-3-7-23(8-4-21)45-24-9-5-22(6-10-24)34-36-32-28-14-12-26(47(42,43)44)18-20(28)2-16-30(32)38;;/h1-18,37-38H,(H,39,40,41)(H,42,43,44);;/b35-33+,36-34+;;
InChIKeyKMYIXDATKBWUEV-UUIOKUIJSA-N
MW732.73 g/mol
LogP8.12
Rot. Bonds8

About CID 137221884

CID 137221884 (PubChem CID 137221884) has the molecular formula C32H22N4Na2O8S3 and a molecular weight of 732.73 g/mol.

Molecular Properties

Compound NameCID 137221884
PubChem CID137221884
Molecular FormulaC32H22N4Na2O8S3
Molecular Weight732.73 g/mol
Exact Mass732.04
IUPAC Name—
SMILESO=S(=O)(O)c1ccc2c(/N=N/c3ccc(Sc4ccc(/N=N/c5c(O)ccc6cc(S(=O)(=O)O)ccc56)cc4)cc3)c(O)ccc2c1.[Na].[Na]
InChIInChI=1S/C32H22N4O8S3.2Na/c37-29-15-1-19-17-25(46(39,40)41)11-13-27(19)31(29)35-33-21-3-7-23(8-4-21)45-24-9-5-22(6-10-24)34-36-32-28-14-12-26(47(42,43)44)18-20(28)2-16-30(32)38;;/h1-18,37-38H,(H,39,40,41)(H,42,43,44);;/b35-33+,36-34+;;
InChIKeyKMYIXDATKBWUEV-UUIOKUIJSA-N
XLogP8.12
TPSA198.64 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.73
LogP ≤ 58.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

SODIUM 5-(4-CL-PH-AZO)-6-HO-NAPHTHALENE-2-SULFONATE(ACID ORANGE 31 C.I. 15995)
CID 137228287
sodium 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate
CID 136502141
CID 170850429
CID 170850429
CID 137221760
CID 137221760
6-hydroxy-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 16869
CID 170839374
CID 170839374
6-hydroxy-5-[[4-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136714884
6-hydroxy-5-[[4-[(E)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135484801
6-hydroxy-5-[[4-[(Z)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135499323
4-[(6-ethyl-2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid
CID 136794691
N-[4-[[4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]ethanimidic acid
CID 136918683
CID 170843851
CID 170843851

Frequently Asked Questions

What is the IUPAC name of CID 137221884?
The IUPAC name of CID 137221884 (CID 137221884) is not available.
What is the SMILES notation for CID 137221884?
The canonical SMILES for CID 137221884 is O=S(=O)(O)c1ccc2c(/N=N/c3ccc(Sc4ccc(/N=N/c5c(O)ccc6cc(S(=O)(=O)O)ccc56)cc4)cc3)c(O)ccc2c1.[Na].[Na].
What is the InChIKey of CID 137221884?
The InChIKey is KMYIXDATKBWUEV-UUIOKUIJSA-N. The full InChI is InChI=1S/C32H22N4O8S3.2Na/c37-29-15-1-19-17-25(46(39,40)41)11-13-27(19)31(29)35-33-21-3-7-23(8-4-21)45-24-9-5-22(6-10-24)34-36-32-28-14-12-26(47(42,43)44)18-20(28)2-16-30(32)38;;/h1-18,37-38H,(H,39,40,41)(H,42,43,44);;/b35-33+,36-34+;;.
What are the key properties of CID 137221884?
CID 137221884 has a molecular weight of 732.73 g/mol, XLogP of 8.12, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137221884 is sourced from PubChem (CID 137221884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).