5-amino-3-imino-4-oxonaphthalene-2-sulfonic acid;4-methylaniline;bis(sulfur trioxide)

C17H17N3O10S3 — CID 159575231

IUPAC5-amino-3-imino-4-oxonaphthalene-2-sulfonic acid;4-methylaniline;bis(sulfur trioxide)
SMILESCc1ccc(N)cc1.O=S(=O)=O.O=S(=O)=O.[H]/N=C1\C(=O)c2c(N)cccc2C=C1S(=O)(=O)O
InChIInChI=1S/C10H8N2O4S.C7H9N.2O3S/c11-6-3-1-2-5-4-7(17(14,15)16)9(12)10(13)8(5)6;1-6-2-4-7(8)5-3-6;2*1-4(2)3/h1-4,12H,11H2,(H,14,15,16);2-5H,8H2,1H3;;/b12-9-;;;
InChIKeyMIHZFWZZHIRYQD-QUYOGXBISA-N
MW519.54 g/mol
LogP0.28
Rot. Bonds1

About 5-amino-3-imino-4-oxonaphthalene-2-sulfonic acid;4-methylaniline;bis(sulfur trioxide)

5-amino-3-imino-4-oxonaphthalene-2-sulfonic acid;4-methylaniline;bis(sulfur trioxide) (PubChem CID 159575231) has the molecular formula C17H17N3O10S3 and a molecular weight of 519.54 g/mol. Its IUPAC name is 5-amino-3-imino-4-oxonaphthalene-2-sulfonic acid;4-methylaniline;bis(sulfur trioxide).

Molecular Properties

Compound Name5-amino-3-imino-4-oxonaphthalene-2-sulfonic acid;4-methylaniline;bis(sulfur trioxide)
PubChem CID159575231
Molecular FormulaC17H17N3O10S3
Molecular Weight519.54 g/mol
Exact Mass519.01
IUPAC Name5-amino-3-imino-4-oxonaphthalene-2-sulfonic acid;4-methylaniline;bis(sulfur trioxide)
SMILESCc1ccc(N)cc1.O=S(=O)=O.O=S(=O)=O.[H]/N=C1\C(=O)c2c(N)cccc2C=C1S(=O)(=O)O
InChIInChI=1S/C10H8N2O4S.C7H9N.2O3S/c11-6-3-1-2-5-4-7(17(14,15)16)9(12)10(13)8(5)6;1-6-2-4-7(8)5-3-6;2*1-4(2)3/h1-4,12H,11H2,(H,14,15,16);2-5H,8H2,1H3;;/b12-9-;;;
InChIKeyMIHZFWZZHIRYQD-QUYOGXBISA-N
XLogP0.28
TPSA249.75 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.54
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-imino-4-oxonaphthalene-2-sulfonic acid;4-methylaniline;bis(sulfur trioxide)?
The IUPAC name of 5-amino-3-imino-4-oxonaphthalene-2-sulfonic acid;4-methylaniline;bis(sulfur trioxide) (CID 159575231) is 5-amino-3-imino-4-oxonaphthalene-2-sulfonic acid;4-methylaniline;bis(sulfur trioxide).
What is the SMILES notation for 5-amino-3-imino-4-oxonaphthalene-2-sulfonic acid;4-methylaniline;bis(sulfur trioxide)?
The canonical SMILES for 5-amino-3-imino-4-oxonaphthalene-2-sulfonic acid;4-methylaniline;bis(sulfur trioxide) is Cc1ccc(N)cc1.O=S(=O)=O.O=S(=O)=O.[H]/N=C1\C(=O)c2c(N)cccc2C=C1S(=O)(=O)O.
What is the InChIKey of 5-amino-3-imino-4-oxonaphthalene-2-sulfonic acid;4-methylaniline;bis(sulfur trioxide)?
The InChIKey is MIHZFWZZHIRYQD-QUYOGXBISA-N. The full InChI is InChI=1S/C10H8N2O4S.C7H9N.2O3S/c11-6-3-1-2-5-4-7(17(14,15)16)9(12)10(13)8(5)6;1-6-2-4-7(8)5-3-6;2*1-4(2)3/h1-4,12H,11H2,(H,14,15,16);2-5H,8H2,1H3;;/b12-9-;;;.
What are the key properties of 5-amino-3-imino-4-oxonaphthalene-2-sulfonic acid;4-methylaniline;bis(sulfur trioxide)?
5-amino-3-imino-4-oxonaphthalene-2-sulfonic acid;4-methylaniline;bis(sulfur trioxide) has a molecular weight of 519.54 g/mol, XLogP of 0.28, 1 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-imino-4-oxonaphthalene-2-sulfonic acid;4-methylaniline;bis(sulfur trioxide) is sourced from PubChem (CID 159575231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).