sodium 4-amino-3-[[6-(2-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonate

C22H17N4NaO3S — CID 56639857

IUPACsodium 4-amino-3-[[6-(2-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonate
SMILESCc1ccccc1-c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccccc3c2N)cn1.[Na+]
InChIInChI=1S/C22H18N4O3S.Na/c1-14-6-2-3-7-16(14)19-11-10-15(13-24-19)25-26-20-12-21(30(27,28)29)17-8-4-5-9-18(17)22(20)23;/h2-13H,23H2,1H3,(H,27,28,29);/q;+1/p-1/b26-25+;
InChIKeyHKVNMXOOPRPFBV-BTKVJIOYSA-M
MW440.46 g/mol
LogP2.12
Rot. Bonds4

About sodium 4-amino-3-[[6-(2-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonate

sodium 4-amino-3-[[6-(2-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonate (PubChem CID 56639857) has the molecular formula C22H17N4NaO3S and a molecular weight of 440.46 g/mol. Its IUPAC name is sodium 4-amino-3-[[6-(2-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 4-amino-3-[[6-(2-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonate
PubChem CID56639857
Molecular FormulaC22H17N4NaO3S
Molecular Weight440.46 g/mol
Exact Mass440.09
IUPAC Namesodium 4-amino-3-[[6-(2-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonate
SMILESCc1ccccc1-c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccccc3c2N)cn1.[Na+]
InChIInChI=1S/C22H18N4O3S.Na/c1-14-6-2-3-7-16(14)19-11-10-15(13-24-19)25-26-20-12-21(30(27,28)29)17-8-4-5-9-18(17)22(20)23;/h2-13H,23H2,1H3,(H,27,28,29);/q;+1/p-1/b26-25+;
InChIKeyHKVNMXOOPRPFBV-BTKVJIOYSA-M
XLogP2.12
TPSA120.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 4-amino-3-[[6-(2-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonate?
The IUPAC name of sodium 4-amino-3-[[6-(2-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonate (CID 56639857) is sodium 4-amino-3-[[6-(2-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonate.
What is the SMILES notation for sodium 4-amino-3-[[6-(2-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonate?
The canonical SMILES for sodium 4-amino-3-[[6-(2-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonate is Cc1ccccc1-c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccccc3c2N)cn1.[Na+].
What is the InChIKey of sodium 4-amino-3-[[6-(2-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonate?
The InChIKey is HKVNMXOOPRPFBV-BTKVJIOYSA-M. The full InChI is InChI=1S/C22H18N4O3S.Na/c1-14-6-2-3-7-16(14)19-11-10-15(13-24-19)25-26-20-12-21(30(27,28)29)17-8-4-5-9-18(17)22(20)23;/h2-13H,23H2,1H3,(H,27,28,29);/q;+1/p-1/b26-25+;.
What are the key properties of sodium 4-amino-3-[[6-(2-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonate?
sodium 4-amino-3-[[6-(2-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonate has a molecular weight of 440.46 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-amino-3-[[6-(2-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonate is sourced from PubChem (CID 56639857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).