8-(quinolin-8-ylmethylideneamino)naphthalene-1,3,6-trisulfonic acid

C20H14N2O9S3 — CID 15101192

IUPAC8-(quinolin-8-ylmethylideneamino)naphthalene-1,3,6-trisulfonic acid
SMILESO=S(=O)(O)c1cc(/N=C/c2cccc3cccnc23)c2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1
InChIInChI=1S/C20H14N2O9S3/c23-32(24,25)15-7-14-8-16(33(26,27)28)10-18(34(29,30)31)19(14)17(9-15)22-11-13-4-1-3-12-5-2-6-21-20(12)13/h1-11H,(H,23,24,25)(H,26,27,28)(H,29,30,31)/b22-11+
InChIKeyZKVVTBWPEFGGEY-SSDVNMTOSA-N
MW522.54 g/mol
LogP2.88
Rot. Bonds5

About 8-(quinolin-8-ylmethylideneamino)naphthalene-1,3,6-trisulfonic acid

8-(quinolin-8-ylmethylideneamino)naphthalene-1,3,6-trisulfonic acid (PubChem CID 15101192) has the molecular formula C20H14N2O9S3 and a molecular weight of 522.54 g/mol. Its IUPAC name is 8-(quinolin-8-ylmethylideneamino)naphthalene-1,3,6-trisulfonic acid.

Molecular Properties

Compound Name8-(quinolin-8-ylmethylideneamino)naphthalene-1,3,6-trisulfonic acid
PubChem CID15101192
Molecular FormulaC20H14N2O9S3
Molecular Weight522.54 g/mol
Exact Mass521.99
IUPAC Name8-(quinolin-8-ylmethylideneamino)naphthalene-1,3,6-trisulfonic acid
SMILESO=S(=O)(O)c1cc(/N=C/c2cccc3cccnc23)c2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1
InChIInChI=1S/C20H14N2O9S3/c23-32(24,25)15-7-14-8-16(33(26,27)28)10-18(34(29,30)31)19(14)17(9-15)22-11-13-4-1-3-12-5-2-6-21-20(12)13/h1-11H,(H,23,24,25)(H,26,27,28)(H,29,30,31)/b22-11+
InChIKeyZKVVTBWPEFGGEY-SSDVNMTOSA-N
XLogP2.88
TPSA188.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.54
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]-7-sulfonaphthalene-2-sulfonate
CID 3366269
N-(2,4-dimethylphenyl)-1-quinolin-8-ylmethanimine
CID 10635102
naphthalene-1,3,8-trisulfonic acid
CID 18676649
8-sulfanylnaphthalene-1,3-disulfonic acid
CID 87293580
5-bromo-2-(quinolin-8-yliminomethyl)phenol
CID 137082979
sodium 5-hydroxy-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-7-sulfonaphthalene-2-sulfonate
CID 137207477
2-(quinolin-8-yliminomethyl)benzene-1,4-diol
CID 136851567
sodium;hydride;quinoline-6-sulfonic acid
CID 173122364
N-methyl-N-(quinolin-8-ylmethylideneamino)methanamine
CID 159110850
CID 170841185
CID 170841185
2-hydroxy-5-methyl-3-(quinolin-8-yliminomethyl)benzaldehyde
CID 136675336
sodium;hydron;4-hydroxy-5-[(2-hydroxyphenyl)methylideneamino]naphthalene-2,7-disulfonate
CID 164512225

Frequently Asked Questions

What is the IUPAC name of 8-(quinolin-8-ylmethylideneamino)naphthalene-1,3,6-trisulfonic acid?
The IUPAC name of 8-(quinolin-8-ylmethylideneamino)naphthalene-1,3,6-trisulfonic acid (CID 15101192) is 8-(quinolin-8-ylmethylideneamino)naphthalene-1,3,6-trisulfonic acid.
What is the SMILES notation for 8-(quinolin-8-ylmethylideneamino)naphthalene-1,3,6-trisulfonic acid?
The canonical SMILES for 8-(quinolin-8-ylmethylideneamino)naphthalene-1,3,6-trisulfonic acid is O=S(=O)(O)c1cc(/N=C/c2cccc3cccnc23)c2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1.
What is the InChIKey of 8-(quinolin-8-ylmethylideneamino)naphthalene-1,3,6-trisulfonic acid?
The InChIKey is ZKVVTBWPEFGGEY-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H14N2O9S3/c23-32(24,25)15-7-14-8-16(33(26,27)28)10-18(34(29,30)31)19(14)17(9-15)22-11-13-4-1-3-12-5-2-6-21-20(12)13/h1-11H,(H,23,24,25)(H,26,27,28)(H,29,30,31)/b22-11+.
What are the key properties of 8-(quinolin-8-ylmethylideneamino)naphthalene-1,3,6-trisulfonic acid?
8-(quinolin-8-ylmethylideneamino)naphthalene-1,3,6-trisulfonic acid has a molecular weight of 522.54 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(quinolin-8-ylmethylideneamino)naphthalene-1,3,6-trisulfonic acid is sourced from PubChem (CID 15101192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).