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

C18H14N2Na2O8S2 — CID 159943215

IUPACdisodium;4-[(2-amino-5-methylbenzoyl)amino]-5-hydroxynaphthalene-2,7-disulfonate
SMILESCc1ccc(N)c(C(=O)Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c23)c1.[Na+].[Na+]
InChIInChI=1S/C18H16N2O8S2.2Na/c1-9-2-3-14(19)13(4-9)18(22)20-15-7-11(29(23,24)25)5-10-6-12(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
InChIKeyOBDRXKHUYZXQSE-UHFFFAOYSA-L
MW496.43 g/mol
LogP-4.50
Rot. Bonds4

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

disodium;4-[(2-amino-5-methylbenzoyl)amino]-5-hydroxynaphthalene-2,7-disulfonate (PubChem CID 159943215) has the molecular formula C18H14N2Na2O8S2 and a molecular weight of 496.43 g/mol. Its IUPAC name is disodium;4-[(2-amino-5-methylbenzoyl)amino]-5-hydroxynaphthalene-2,7-disulfonate.

Molecular Properties

Compound Namedisodium;4-[(2-amino-5-methylbenzoyl)amino]-5-hydroxynaphthalene-2,7-disulfonate
PubChem CID159943215
Molecular FormulaC18H14N2Na2O8S2
Molecular Weight496.43 g/mol
Exact Mass496.00
IUPAC Namedisodium;4-[(2-amino-5-methylbenzoyl)amino]-5-hydroxynaphthalene-2,7-disulfonate
SMILESCc1ccc(N)c(C(=O)Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c23)c1.[Na+].[Na+]
InChIInChI=1S/C18H16N2O8S2.2Na/c1-9-2-3-14(19)13(4-9)18(22)20-15-7-11(29(23,24)25)5-10-6-12(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
InChIKeyOBDRXKHUYZXQSE-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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Related Compounds

disodium;4-[(5-amino-2-methylbenzoyl)amino]-5-hydroxynaphthalene-2,7-disulfonate
CID 88803062
7-[(2-amino-5-methylbenzoyl)amino]-5-hydroxynaphthalene-2-sulfonic acid
CID 57107553
6-[(2-amino-5-methylbenzoyl)amino]-5-hydroxynaphthalene-2-sulfonic acid
CID 57028564
8-[(2-amino-5-methylbenzoyl)amino]-5-hydroxynaphthalene-2-sulfonic acid
CID 57243099
5-[(2-amino-5-methylbenzoyl)amino]-8-hydroxynaphthalene-2-sulfonic acid
CID 57168080
5-[(2-amino-4-methylbenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 57187345
4-hydroxy-5-[(2-methyl-4-nitrobenzoyl)amino]naphthalene-2,7-disulfonic acid
CID 57198974
tetrasodium;4-hydroxy-5-[[8-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)amino]-8-oxooctanoyl]amino]naphthalene-2,7-disulfonate
CID 15654213
4-hydroxy-5-[(2-hydroxybenzoyl)amino]naphthalene-2,7-disulfonic acid
CID 102295742
N-(2-amino-5-methylphenyl)-2-hydroxy-5-methylbenzamide
CID 112557255
tetrasodium;4-hydroxy-5-[[4-[[3-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2,7-disulfonate
CID 10056806
7-[(2-amino-5-methylbenzoyl)amino]-8-hydroxynaphthalene-1-sulfonic acid
CID 57256664

Frequently Asked Questions

What is the IUPAC name of disodium;4-[(2-amino-5-methylbenzoyl)amino]-5-hydroxynaphthalene-2,7-disulfonate?
The IUPAC name of disodium;4-[(2-amino-5-methylbenzoyl)amino]-5-hydroxynaphthalene-2,7-disulfonate (CID 159943215) is disodium;4-[(2-amino-5-methylbenzoyl)amino]-5-hydroxynaphthalene-2,7-disulfonate.
What is the SMILES notation for disodium;4-[(2-amino-5-methylbenzoyl)amino]-5-hydroxynaphthalene-2,7-disulfonate?
The canonical SMILES for disodium;4-[(2-amino-5-methylbenzoyl)amino]-5-hydroxynaphthalene-2,7-disulfonate is Cc1ccc(N)c(C(=O)Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c23)c1.[Na+].[Na+].
What is the InChIKey of disodium;4-[(2-amino-5-methylbenzoyl)amino]-5-hydroxynaphthalene-2,7-disulfonate?
The InChIKey is OBDRXKHUYZXQSE-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H16N2O8S2.2Na/c1-9-2-3-14(19)13(4-9)18(22)20-15-7-11(29(23,24)25)5-10-6-12(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-[(2-amino-5-methylbenzoyl)amino]-5-hydroxynaphthalene-2,7-disulfonate?
disodium;4-[(2-amino-5-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-[(2-amino-5-methylbenzoyl)amino]-5-hydroxynaphthalene-2,7-disulfonate is sourced from PubChem (CID 159943215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).