10H-acridin-9-one;2-methylquinoline;naphthalene-2-sulfonic acid

C33H26N2O4S — CID 174407426

IUPAC10H-acridin-9-one;2-methylquinoline;naphthalene-2-sulfonic acid
SMILESCc1ccc2ccccc2n1.O=S(=O)(O)c1ccc2ccccc2c1.O=c1c2ccccc2[nH]c2ccccc12
InChIInChI=1S/C13H9NO.C10H9N.C10H8O3S/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13;1-8-6-7-9-4-2-3-5-10(9)11-8;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-8H,(H,14,15);2-7H,1H3;1-7H,(H,11,12,13)
InChIKeyGNTWUPHNYMIZGW-UHFFFAOYSA-N
MW546.65 g/mol
LogP7.31
Rot. Bonds1

About 10H-acridin-9-one;2-methylquinoline;naphthalene-2-sulfonic acid

10H-acridin-9-one;2-methylquinoline;naphthalene-2-sulfonic acid (PubChem CID 174407426) has the molecular formula C33H26N2O4S and a molecular weight of 546.65 g/mol. Its IUPAC name is 10H-acridin-9-one;2-methylquinoline;naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name10H-acridin-9-one;2-methylquinoline;naphthalene-2-sulfonic acid
PubChem CID174407426
Molecular FormulaC33H26N2O4S
Molecular Weight546.65 g/mol
Exact Mass546.16
IUPAC Name10H-acridin-9-one;2-methylquinoline;naphthalene-2-sulfonic acid
SMILESCc1ccc2ccccc2n1.O=S(=O)(O)c1ccc2ccccc2c1.O=c1c2ccccc2[nH]c2ccccc12
InChIInChI=1S/C13H9NO.C10H9N.C10H8O3S/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13;1-8-6-7-9-4-2-3-5-10(9)11-8;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-8H,(H,14,15);2-7H,1H3;1-7H,(H,11,12,13)
InChIKeyGNTWUPHNYMIZGW-UHFFFAOYSA-N
XLogP7.31
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.65
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10H-acridin-9-one;2-methylquinoline;naphthalene-2-sulfonic acid?
The IUPAC name of 10H-acridin-9-one;2-methylquinoline;naphthalene-2-sulfonic acid (CID 174407426) is 10H-acridin-9-one;2-methylquinoline;naphthalene-2-sulfonic acid.
What is the SMILES notation for 10H-acridin-9-one;2-methylquinoline;naphthalene-2-sulfonic acid?
The canonical SMILES for 10H-acridin-9-one;2-methylquinoline;naphthalene-2-sulfonic acid is Cc1ccc2ccccc2n1.O=S(=O)(O)c1ccc2ccccc2c1.O=c1c2ccccc2[nH]c2ccccc12.
What is the InChIKey of 10H-acridin-9-one;2-methylquinoline;naphthalene-2-sulfonic acid?
The InChIKey is GNTWUPHNYMIZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO.C10H9N.C10H8O3S/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13;1-8-6-7-9-4-2-3-5-10(9)11-8;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-8H,(H,14,15);2-7H,1H3;1-7H,(H,11,12,13).
What are the key properties of 10H-acridin-9-one;2-methylquinoline;naphthalene-2-sulfonic acid?
10H-acridin-9-one;2-methylquinoline;naphthalene-2-sulfonic acid has a molecular weight of 546.65 g/mol, XLogP of 7.31, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10H-acridin-9-one;2-methylquinoline;naphthalene-2-sulfonic acid is sourced from PubChem (CID 174407426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).