CID 137218003

C34H26N4Na4O16S4 — CID 137218003

IUPAC—
SMILESCc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(O)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O.[Na].[Na].[Na].[Na]
InChIInChI=1S/C34H26N4O16S4.4Na/c1-15-7-17(3-5-23(15)35-37-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-25(39)29(19)33(31)41)18-4-6-24(16(2)8-18)36-38-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-26(40)30(20)34(32)42;;;;/h3-14,39-42H,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/b37-35+,38-36+;;;;
InChIKeyCBALTYDCWUXGFA-OTGYWJPESA-N
MW966.82 g/mol
LogP5.39
Rot. Bonds9

About CID 137218003

CID 137218003 (PubChem CID 137218003) has the molecular formula C34H26N4Na4O16S4 and a molecular weight of 966.82 g/mol.

Molecular Properties

Compound NameCID 137218003
PubChem CID137218003
Molecular FormulaC34H26N4Na4O16S4
Molecular Weight966.82 g/mol
Exact Mass965.98
IUPAC Name—
SMILESCc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(O)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O.[Na].[Na].[Na].[Na]
InChIInChI=1S/C34H26N4O16S4.4Na/c1-15-7-17(3-5-23(15)35-37-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-25(39)29(19)33(31)41)18-4-6-24(16(2)8-18)36-38-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-26(40)30(20)34(32)42;;;;/h3-14,39-42H,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/b37-35+,38-36+;;;;
InChIKeyCBALTYDCWUXGFA-OTGYWJPESA-N
XLogP5.39
TPSA347.84 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500966.82
LogP ≤ 55.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

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 3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421888
Trypan Blue, Vetec(TM) reagent grade
CID 135442966
sodium 5-amino-3-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135421783
CID 156592425
CID 156592425
CID 137221871
CID 137221871
CID 137221822
CID 137221822
trisodium;4,5-dihydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 170919803
disodium;4,5-dihydroxy-3-[(2-hydroxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid;hydride
CID 173457469
3-[(4-acetyl-2-sulfophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 137175808
3-[[4-[[4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methylphenyl]diazenyl]phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 163479138
4,5-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 4147930
CID 136722755
CID 136722755

Frequently Asked Questions

What is the IUPAC name of CID 137218003?
The IUPAC name of CID 137218003 (CID 137218003) is not available.
What is the SMILES notation for CID 137218003?
The canonical SMILES for CID 137218003 is Cc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(O)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O.[Na].[Na].[Na].[Na].
What is the InChIKey of CID 137218003?
The InChIKey is CBALTYDCWUXGFA-OTGYWJPESA-N. The full InChI is InChI=1S/C34H26N4O16S4.4Na/c1-15-7-17(3-5-23(15)35-37-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-25(39)29(19)33(31)41)18-4-6-24(16(2)8-18)36-38-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-26(40)30(20)34(32)42;;;;/h3-14,39-42H,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/b37-35+,38-36+;;;;.
What are the key properties of CID 137218003?
CID 137218003 has a molecular weight of 966.82 g/mol, XLogP of 5.39, 9 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137218003 is sourced from PubChem (CID 137218003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).