CID 170841644

C20H18LiN4O5S — CID 170841644

IUPAC—
SMILESCOc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1/N=N/c1ccc(O)c(C)c1.[Li]
InChIInChI=1S/C20H18N4O5S.Li/c1-13-10-15(7-9-19(13)25)23-24-18-8-6-16(12-20(18)29-2)22-21-14-4-3-5-17(11-14)30(26,27)28;/h3-12,25H,1-2H3,(H,26,27,28);/b22-21+,24-23+;
InChIKeyPRTAQLMEWJPIPY-HQHRKKNHSA-N
MW433.40 g/mol
LogP5.41
Rot. Bonds6

About CID 170841644

CID 170841644 (PubChem CID 170841644) has the molecular formula C20H18LiN4O5S and a molecular weight of 433.40 g/mol.

Molecular Properties

Compound NameCID 170841644
PubChem CID170841644
Molecular FormulaC20H18LiN4O5S
Molecular Weight433.40 g/mol
Exact Mass433.12
IUPAC Name—
SMILESCOc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1/N=N/c1ccc(O)c(C)c1.[Li]
InChIInChI=1S/C20H18N4O5S.Li/c1-13-10-15(7-9-19(13)25)23-24-18-8-6-16(12-20(18)29-2)22-21-14-4-3-5-17(11-14)30(26,27)28;/h3-12,25H,1-2H3,(H,26,27,28);/b22-21+,24-23+;
InChIKeyPRTAQLMEWJPIPY-HQHRKKNHSA-N
XLogP5.41
TPSA133.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.40
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze CID 170841644 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 5-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[4-[3-[4-[(E)-2-[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]oxadiaziridin-2-yl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 54605357
3-[[4-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
CID 143586510
sodium 5-hydroxy-6-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 135422209
dilithium;3-[[3-methoxy-4-[[[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-oxidomethylidene]amino]phenyl]diazenyl]benzenesulfonate
CID 136863325
3-amino-5-hydroxy-6-[[4-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]-7-sulfinonaphthalene-2-sulfonic acid
CID 136981549
4-[[4-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
CID 143586527
3-[[3-methoxy-4-[[2-methoxy-4-[[3-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid
CID 21339241
6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136646692
4-[(4-aminophenyl)diazenyl]-3-methoxybenzenesulfonic acid
CID 88756347
3-amino-5-hydroxy-6-[[4-[[4-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136606721
4-methoxy-2-methyl-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 89359765
6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136646691

Frequently Asked Questions

What is the IUPAC name of CID 170841644?
The IUPAC name of CID 170841644 (CID 170841644) is not available.
What is the SMILES notation for CID 170841644?
The canonical SMILES for CID 170841644 is COc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1/N=N/c1ccc(O)c(C)c1.[Li].
What is the InChIKey of CID 170841644?
The InChIKey is PRTAQLMEWJPIPY-HQHRKKNHSA-N. The full InChI is InChI=1S/C20H18N4O5S.Li/c1-13-10-15(7-9-19(13)25)23-24-18-8-6-16(12-20(18)29-2)22-21-14-4-3-5-17(11-14)30(26,27)28;/h3-12,25H,1-2H3,(H,26,27,28);/b22-21+,24-23+;.
What are the key properties of CID 170841644?
CID 170841644 has a molecular weight of 433.40 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170841644 is sourced from PubChem (CID 170841644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).