3-[(10-methylacridin-9-ylidene)-octylsulfanylmethyl]sulfanylpropane-1-sulfonic acid

C26H35NO3S3 — CID 20769447

IUPAC3-[(10-methylacridin-9-ylidene)-octylsulfanylmethyl]sulfanylpropane-1-sulfonic acid
SMILESCCCCCCCCSC(SCCCS(=O)(=O)O)=C1c2ccccc2N(C)c2ccccc21
InChIInChI=1S/C26H35NO3S3/c1-3-4-5-6-7-12-18-31-26(32-19-13-20-33(28,29)30)25-21-14-8-10-16-23(21)27(2)24-17-11-9-15-22(24)25/h8-11,14-17H,3-7,12-13,18-20H2,1-2H3,(H,28,29,30)
InChIKeyXWEWCZPUMJEUEZ-UHFFFAOYSA-N
MW505.77 g/mol
LogP7.59
Rot. Bonds13

About 3-[(10-methylacridin-9-ylidene)-octylsulfanylmethyl]sulfanylpropane-1-sulfonic acid

3-[(10-methylacridin-9-ylidene)-octylsulfanylmethyl]sulfanylpropane-1-sulfonic acid (PubChem CID 20769447) has the molecular formula C26H35NO3S3 and a molecular weight of 505.77 g/mol. Its IUPAC name is 3-[(10-methylacridin-9-ylidene)-octylsulfanylmethyl]sulfanylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(10-methylacridin-9-ylidene)-octylsulfanylmethyl]sulfanylpropane-1-sulfonic acid
PubChem CID20769447
Molecular FormulaC26H35NO3S3
Molecular Weight505.77 g/mol
Exact Mass505.18
IUPAC Name3-[(10-methylacridin-9-ylidene)-octylsulfanylmethyl]sulfanylpropane-1-sulfonic acid
SMILESCCCCCCCCSC(SCCCS(=O)(=O)O)=C1c2ccccc2N(C)c2ccccc21
InChIInChI=1S/C26H35NO3S3/c1-3-4-5-6-7-12-18-31-26(32-19-13-20-33(28,29)30)25-21-14-8-10-16-23(21)27(2)24-17-11-9-15-22(24)25/h8-11,14-17H,3-7,12-13,18-20H2,1-2H3,(H,28,29,30)
InChIKeyXWEWCZPUMJEUEZ-UHFFFAOYSA-N
XLogP7.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.77
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(10-methylacridin-9-ylidene)-octylsulfanylmethyl]sulfanylpropane-1-sulfonic acid?
The IUPAC name of 3-[(10-methylacridin-9-ylidene)-octylsulfanylmethyl]sulfanylpropane-1-sulfonic acid (CID 20769447) is 3-[(10-methylacridin-9-ylidene)-octylsulfanylmethyl]sulfanylpropane-1-sulfonic acid.
What is the SMILES notation for 3-[(10-methylacridin-9-ylidene)-octylsulfanylmethyl]sulfanylpropane-1-sulfonic acid?
The canonical SMILES for 3-[(10-methylacridin-9-ylidene)-octylsulfanylmethyl]sulfanylpropane-1-sulfonic acid is CCCCCCCCSC(SCCCS(=O)(=O)O)=C1c2ccccc2N(C)c2ccccc21.
What is the InChIKey of 3-[(10-methylacridin-9-ylidene)-octylsulfanylmethyl]sulfanylpropane-1-sulfonic acid?
The InChIKey is XWEWCZPUMJEUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO3S3/c1-3-4-5-6-7-12-18-31-26(32-19-13-20-33(28,29)30)25-21-14-8-10-16-23(21)27(2)24-17-11-9-15-22(24)25/h8-11,14-17H,3-7,12-13,18-20H2,1-2H3,(H,28,29,30).
What are the key properties of 3-[(10-methylacridin-9-ylidene)-octylsulfanylmethyl]sulfanylpropane-1-sulfonic acid?
3-[(10-methylacridin-9-ylidene)-octylsulfanylmethyl]sulfanylpropane-1-sulfonic acid has a molecular weight of 505.77 g/mol, XLogP of 7.59, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(10-methylacridin-9-ylidene)-octylsulfanylmethyl]sulfanylpropane-1-sulfonic acid is sourced from PubChem (CID 20769447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).