4-(7,14-dioxo-12H-naphtho[2,3-b]acridin-5-yl)butane-1-sulfonic acid

C25H21NO5S — CID 148513001

IUPAC4-(7,14-dioxo-12H-naphtho[2,3-b]acridin-5-yl)butane-1-sulfonic acid
SMILESO=C1c2ccccc2Cc2cc3c(=O)c4ccccc4n(CCCCS(=O)(=O)O)c3cc21
InChIInChI=1S/C25H21NO5S/c27-24-18-8-2-1-7-16(18)13-17-14-21-23(15-20(17)24)26(11-5-6-12-32(29,30)31)22-10-4-3-9-19(22)25(21)28/h1-4,7-10,14-15H,5-6,11-13H2,(H,29,30,31)
InChIKeyMMWIVSMBLWUROO-UHFFFAOYSA-N
MW447.51 g/mol
LogP3.96
Rot. Bonds5

About 4-(7,14-dioxo-12H-naphtho[2,3-b]acridin-5-yl)butane-1-sulfonic acid

4-(7,14-dioxo-12H-naphtho[2,3-b]acridin-5-yl)butane-1-sulfonic acid (PubChem CID 148513001) has the molecular formula C25H21NO5S and a molecular weight of 447.51 g/mol. Its IUPAC name is 4-(7,14-dioxo-12H-naphtho[2,3-b]acridin-5-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(7,14-dioxo-12H-naphtho[2,3-b]acridin-5-yl)butane-1-sulfonic acid
PubChem CID148513001
Molecular FormulaC25H21NO5S
Molecular Weight447.51 g/mol
Exact Mass447.11
IUPAC Name4-(7,14-dioxo-12H-naphtho[2,3-b]acridin-5-yl)butane-1-sulfonic acid
SMILESO=C1c2ccccc2Cc2cc3c(=O)c4ccccc4n(CCCCS(=O)(=O)O)c3cc21
InChIInChI=1S/C25H21NO5S/c27-24-18-8-2-1-7-16(18)13-17-14-21-23(15-20(17)24)26(11-5-6-12-32(29,30)31)22-10-4-3-9-19(22)25(21)28/h1-4,7-10,14-15H,5-6,11-13H2,(H,29,30,31)
InChIKeyMMWIVSMBLWUROO-UHFFFAOYSA-N
XLogP3.96
TPSA93.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-(7,14-dioxo-12H-naphtho[2,3-b]acridin-5-yl)butane-1-sulfonic acid?
The IUPAC name of 4-(7,14-dioxo-12H-naphtho[2,3-b]acridin-5-yl)butane-1-sulfonic acid (CID 148513001) is 4-(7,14-dioxo-12H-naphtho[2,3-b]acridin-5-yl)butane-1-sulfonic acid.
What is the SMILES notation for 4-(7,14-dioxo-12H-naphtho[2,3-b]acridin-5-yl)butane-1-sulfonic acid?
The canonical SMILES for 4-(7,14-dioxo-12H-naphtho[2,3-b]acridin-5-yl)butane-1-sulfonic acid is O=C1c2ccccc2Cc2cc3c(=O)c4ccccc4n(CCCCS(=O)(=O)O)c3cc21.
What is the InChIKey of 4-(7,14-dioxo-12H-naphtho[2,3-b]acridin-5-yl)butane-1-sulfonic acid?
The InChIKey is MMWIVSMBLWUROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO5S/c27-24-18-8-2-1-7-16(18)13-17-14-21-23(15-20(17)24)26(11-5-6-12-32(29,30)31)22-10-4-3-9-19(22)25(21)28/h1-4,7-10,14-15H,5-6,11-13H2,(H,29,30,31).
What are the key properties of 4-(7,14-dioxo-12H-naphtho[2,3-b]acridin-5-yl)butane-1-sulfonic acid?
4-(7,14-dioxo-12H-naphtho[2,3-b]acridin-5-yl)butane-1-sulfonic acid has a molecular weight of 447.51 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,14-dioxo-12H-naphtho[2,3-b]acridin-5-yl)butane-1-sulfonic acid is sourced from PubChem (CID 148513001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).