CID 137235002

C17H14N2Na2O7S2 — CID 137235002

IUPAC—
SMILESCc1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1.[Na].[Na]
InChIInChI=1S/C17H14N2O7S2.2Na/c1-10-2-5-12(6-3-10)18-19-17-14(20)7-4-11-8-13(27(21,22)23)9-15(16(11)17)28(24,25)26;;/h2-9,20H,1H3,(H,21,22,23)(H,24,25,26);;/b19-18+;;
InChIKeyXPQZTKMEMUKLAL-BUFQOAPZSA-N
MW468.42 g/mol
LogP3.00
Rot. Bonds4

About CID 137235002

CID 137235002 (PubChem CID 137235002) has the molecular formula C17H14N2Na2O7S2 and a molecular weight of 468.42 g/mol.

Molecular Properties

Compound NameCID 137235002
PubChem CID137235002
Molecular FormulaC17H14N2Na2O7S2
Molecular Weight468.42 g/mol
Exact Mass468.00
IUPAC Name—
SMILESCc1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1.[Na].[Na]
InChIInChI=1S/C17H14N2O7S2.2Na/c1-10-2-5-12(6-3-10)18-19-17-14(20)7-4-11-8-13(27(21,22)23)9-15(16(11)17)28(24,25)26;;/h2-9,20H,1H3,(H,21,22,23)(H,24,25,26);;/b19-18+;;
InChIKeyXPQZTKMEMUKLAL-BUFQOAPZSA-N
XLogP3.00
TPSA153.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.42
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

7-hydroxy-3-sulfo-8-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate;molecular hydrogen
CID 161131700
7-hydroxy-8-[(4-methylsulfonylnaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid
CID 136508592
1,8-bis[(4-methylphenyl)diazenyl]naphthalene-2,7-diol
CID 136671063
disodium 8-{[4-(cyclohexyl{4-[(4-hydroxyphenyl)diazenyl]phenyl}methyl)phenyl]diazenyl}-7-hydroxy-1,3-naphthalenedisulfonate
CID 137228306
6-hydroxy-4-methylsulfonyl-5-(naphthalen-1-yldiazenyl)naphthalene-2-sulfonic acid
CID 143879514
7-hydroxy-8-[(2-methoxy-6-methyl-5-sulfonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid
CID 136880242
6-amino-4-hydroxy-5-[[4-[(4-methyl-2-sulfophenyl)sulfamoyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 3023377
CID 170853974
CID 170853974
CID 156592425
CID 156592425
CID 137221871
CID 137221871
sodium 7-hydroxy-8-phenyldiazenylnaphthalene-1,3-disulfonate
CID 169408459
7-hydroxy-8-[(4-sulfinonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid
CID 175326854

Frequently Asked Questions

What is the IUPAC name of CID 137235002?
The IUPAC name of CID 137235002 (CID 137235002) is not available.
What is the SMILES notation for CID 137235002?
The canonical SMILES for CID 137235002 is Cc1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1.[Na].[Na].
What is the InChIKey of CID 137235002?
The InChIKey is XPQZTKMEMUKLAL-BUFQOAPZSA-N. The full InChI is InChI=1S/C17H14N2O7S2.2Na/c1-10-2-5-12(6-3-10)18-19-17-14(20)7-4-11-8-13(27(21,22)23)9-15(16(11)17)28(24,25)26;;/h2-9,20H,1H3,(H,21,22,23)(H,24,25,26);;/b19-18+;;.
What are the key properties of CID 137235002?
CID 137235002 has a molecular weight of 468.42 g/mol, XLogP of 3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137235002 is sourced from PubChem (CID 137235002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).