5,8-bis(1,3-benzoxazol-2-yl)naphthalene-2-sulfonic acid;N-methylmethanamine

C26H21N3O5S — CID 173403814

IUPAC5,8-bis(1,3-benzoxazol-2-yl)naphthalene-2-sulfonic acid;N-methylmethanamine
SMILESCNC.O=S(=O)(O)c1ccc2c(-c3nc4ccccc4o3)ccc(-c3nc4ccccc4o3)c2c1
InChIInChI=1S/C24H14N2O5S.C2H7N/c27-32(28,29)14-9-10-15-16(23-25-19-5-1-3-7-21(19)30-23)11-12-17(18(15)13-14)24-26-20-6-2-4-8-22(20)31-24;1-3-2/h1-13H,(H,27,28,29);3H,1-2H3
InChIKeyLCNANZVAKOTCPL-UHFFFAOYSA-N
MW487.54 g/mol
LogP5.54
Rot. Bonds3

About 5,8-bis(1,3-benzoxazol-2-yl)naphthalene-2-sulfonic acid;N-methylmethanamine

5,8-bis(1,3-benzoxazol-2-yl)naphthalene-2-sulfonic acid;N-methylmethanamine (PubChem CID 173403814) has the molecular formula C26H21N3O5S and a molecular weight of 487.54 g/mol. Its IUPAC name is 5,8-bis(1,3-benzoxazol-2-yl)naphthalene-2-sulfonic acid;N-methylmethanamine.

Molecular Properties

Compound Name5,8-bis(1,3-benzoxazol-2-yl)naphthalene-2-sulfonic acid;N-methylmethanamine
PubChem CID173403814
Molecular FormulaC26H21N3O5S
Molecular Weight487.54 g/mol
Exact Mass487.12
IUPAC Name5,8-bis(1,3-benzoxazol-2-yl)naphthalene-2-sulfonic acid;N-methylmethanamine
SMILESCNC.O=S(=O)(O)c1ccc2c(-c3nc4ccccc4o3)ccc(-c3nc4ccccc4o3)c2c1
InChIInChI=1S/C24H14N2O5S.C2H7N/c27-32(28,29)14-9-10-15-16(23-25-19-5-1-3-7-21(19)30-23)11-12-17(18(15)13-14)24-26-20-6-2-4-8-22(20)31-24;1-3-2/h1-13H,(H,27,28,29);3H,1-2H3
InChIKeyLCNANZVAKOTCPL-UHFFFAOYSA-N
XLogP5.54
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.54
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-sulfonic acid
CID 58810936
3-(1,3-benzoxazol-2-yl)-4-(5-formylfuran-2-yl)benzenesulfonic acid
CID 169335630
3-(1,3-benzoxazol-2-yl)-4-(1,2,2-tricyanoethenylamino)benzenesulfonic acid
CID 168610196
2-[2-(4-methylsulfonylphenyl)phenyl]-1,3-benzoxazole
CID 86302472
2-[5-(1,3-benzoxazol-2-yl)-2,4-dimethylphenyl]-1,3-benzoxazole
CID 102587552
5-ethylsulfonyl-2-naphthalen-1-yl-1,3-benzoxazole
CID 53238599
bis(2-(1,3-benzoxazol-2-yl)phenol);oxovanadium
CID 162253412
N-[2-(1,3-benzoxazol-2-yl)naphthalen-1-yl]-3,5-dichloro-N-(3,5-dichlorophenyl)sulfonylbenzenesulfonamide
CID 59534076
5-(1,3-benzoxazol-2-yl)-2-[2-[4-(1,3-benzoxazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 157169382
1,3-benzoxazole-2-sulfonic acid;silver
CID 160787540
bis(2-(1,3-benzoxazol-2-yl)phenol);ytterbium
CID 157356181
bis(3-(1,3-benzoxazol-2-yl)naphthalen-2-ol);zinc
CID 153426801

Frequently Asked Questions

What is the IUPAC name of 5,8-bis(1,3-benzoxazol-2-yl)naphthalene-2-sulfonic acid;N-methylmethanamine?
The IUPAC name of 5,8-bis(1,3-benzoxazol-2-yl)naphthalene-2-sulfonic acid;N-methylmethanamine (CID 173403814) is 5,8-bis(1,3-benzoxazol-2-yl)naphthalene-2-sulfonic acid;N-methylmethanamine.
What is the SMILES notation for 5,8-bis(1,3-benzoxazol-2-yl)naphthalene-2-sulfonic acid;N-methylmethanamine?
The canonical SMILES for 5,8-bis(1,3-benzoxazol-2-yl)naphthalene-2-sulfonic acid;N-methylmethanamine is CNC.O=S(=O)(O)c1ccc2c(-c3nc4ccccc4o3)ccc(-c3nc4ccccc4o3)c2c1.
What is the InChIKey of 5,8-bis(1,3-benzoxazol-2-yl)naphthalene-2-sulfonic acid;N-methylmethanamine?
The InChIKey is LCNANZVAKOTCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N2O5S.C2H7N/c27-32(28,29)14-9-10-15-16(23-25-19-5-1-3-7-21(19)30-23)11-12-17(18(15)13-14)24-26-20-6-2-4-8-22(20)31-24;1-3-2/h1-13H,(H,27,28,29);3H,1-2H3.
What are the key properties of 5,8-bis(1,3-benzoxazol-2-yl)naphthalene-2-sulfonic acid;N-methylmethanamine?
5,8-bis(1,3-benzoxazol-2-yl)naphthalene-2-sulfonic acid;N-methylmethanamine has a molecular weight of 487.54 g/mol, XLogP of 5.54, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-bis(1,3-benzoxazol-2-yl)naphthalene-2-sulfonic acid;N-methylmethanamine is sourced from PubChem (CID 173403814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).