disodium;4-[(5-amino-2-methylbenzoyl)amino]-5-hydroxynaphthalene-2,7-disulfonate

C18H14N2Na2O8S2 — CID 88803062

IUPACdisodium;4-[(5-amino-2-methylbenzoyl)amino]-5-hydroxynaphthalene-2,7-disulfonate
SMILESCc1ccc(N)cc1C(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12.[Na+].[Na+]
InChIInChI=1S/C18H16N2O8S2.2Na/c1-9-2-3-11(19)6-14(9)18(22)20-15-7-12(29(23,24)25)4-10-5-13(30(26,27)28)8-16(21)17(10)15;;/h2-8,21H,19H2,1H3,(H,20,22)(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2
InChIKeyAZEPBBBCOIJYFO-UHFFFAOYSA-L
MW496.43 g/mol
LogP-4.50
Rot. Bonds4

About disodium;4-[(5-amino-2-methylbenzoyl)amino]-5-hydroxynaphthalene-2,7-disulfonate

disodium;4-[(5-amino-2-methylbenzoyl)amino]-5-hydroxynaphthalene-2,7-disulfonate (PubChem CID 88803062) has the molecular formula C18H14N2Na2O8S2 and a molecular weight of 496.43 g/mol. Its IUPAC name is disodium;4-[(5-amino-2-methylbenzoyl)amino]-5-hydroxynaphthalene-2,7-disulfonate.

Molecular Properties

Compound Namedisodium;4-[(5-amino-2-methylbenzoyl)amino]-5-hydroxynaphthalene-2,7-disulfonate
PubChem CID88803062
Molecular FormulaC18H14N2Na2O8S2
Molecular Weight496.43 g/mol
Exact Mass496.00
IUPAC Namedisodium;4-[(5-amino-2-methylbenzoyl)amino]-5-hydroxynaphthalene-2,7-disulfonate
SMILESCc1ccc(N)cc1C(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12.[Na+].[Na+]
InChIInChI=1S/C18H16N2O8S2.2Na/c1-9-2-3-11(19)6-14(9)18(22)20-15-7-12(29(23,24)25)4-10-5-13(30(26,27)28)8-16(21)17(10)15;;/h2-8,21H,19H2,1H3,(H,20,22)(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2
InChIKeyAZEPBBBCOIJYFO-UHFFFAOYSA-L
XLogP-4.50
TPSA189.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.43
LogP ≤ 5-4.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;4-[(5-amino-2-methylbenzoyl)amino]-5-hydroxynaphthalene-2,7-disulfonate?
The IUPAC name of disodium;4-[(5-amino-2-methylbenzoyl)amino]-5-hydroxynaphthalene-2,7-disulfonate (CID 88803062) is disodium;4-[(5-amino-2-methylbenzoyl)amino]-5-hydroxynaphthalene-2,7-disulfonate.
What is the SMILES notation for disodium;4-[(5-amino-2-methylbenzoyl)amino]-5-hydroxynaphthalene-2,7-disulfonate?
The canonical SMILES for disodium;4-[(5-amino-2-methylbenzoyl)amino]-5-hydroxynaphthalene-2,7-disulfonate is Cc1ccc(N)cc1C(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12.[Na+].[Na+].
What is the InChIKey of disodium;4-[(5-amino-2-methylbenzoyl)amino]-5-hydroxynaphthalene-2,7-disulfonate?
The InChIKey is AZEPBBBCOIJYFO-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H16N2O8S2.2Na/c1-9-2-3-11(19)6-14(9)18(22)20-15-7-12(29(23,24)25)4-10-5-13(30(26,27)28)8-16(21)17(10)15;;/h2-8,21H,19H2,1H3,(H,20,22)(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2.
What are the key properties of disodium;4-[(5-amino-2-methylbenzoyl)amino]-5-hydroxynaphthalene-2,7-disulfonate?
disodium;4-[(5-amino-2-methylbenzoyl)amino]-5-hydroxynaphthalene-2,7-disulfonate has a molecular weight of 496.43 g/mol, XLogP of -4.50, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[(5-amino-2-methylbenzoyl)amino]-5-hydroxynaphthalene-2,7-disulfonate is sourced from PubChem (CID 88803062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).