3-(9-methylacridin-10-ium-10-yl)propane-1-sulfonic acid hydroxide

C17H19NO4S — CID 87061490

IUPAC3-(9-methylacridin-10-ium-10-yl)propane-1-sulfonic acid hydroxide
SMILESCc1c2ccccc2[n+](CCCS(=O)(=O)O)c2ccccc12.[OH-]
InChIInChI=1S/C17H17NO3S.H2O/c1-13-14-7-2-4-9-16(14)18(11-6-12-22(19,20)21)17-10-5-3-8-15(13)17;/h2-5,7-10H,6,11-12H2,1H3;1H2
InChIKeyKMEVYCORNQPGIZ-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.69
Rot. Bonds4

About 3-(9-methylacridin-10-ium-10-yl)propane-1-sulfonic acid hydroxide

3-(9-methylacridin-10-ium-10-yl)propane-1-sulfonic acid hydroxide (PubChem CID 87061490) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 3-(9-methylacridin-10-ium-10-yl)propane-1-sulfonic acid hydroxide.

Molecular Properties

Compound Name3-(9-methylacridin-10-ium-10-yl)propane-1-sulfonic acid hydroxide
PubChem CID87061490
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name3-(9-methylacridin-10-ium-10-yl)propane-1-sulfonic acid hydroxide
SMILESCc1c2ccccc2[n+](CCCS(=O)(=O)O)c2ccccc12.[OH-]
InChIInChI=1S/C17H17NO3S.H2O/c1-13-14-7-2-4-9-16(14)18(11-6-12-22(19,20)21)17-10-5-3-8-15(13)17;/h2-5,7-10H,6,11-12H2,1H3;1H2
InChIKeyKMEVYCORNQPGIZ-UHFFFAOYSA-N
XLogP2.69
TPSA88.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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-(9-methylacridin-10-ium-10-yl)propane-1-sulfonic acid hydroxide?
The IUPAC name of 3-(9-methylacridin-10-ium-10-yl)propane-1-sulfonic acid hydroxide (CID 87061490) is 3-(9-methylacridin-10-ium-10-yl)propane-1-sulfonic acid hydroxide.
What is the SMILES notation for 3-(9-methylacridin-10-ium-10-yl)propane-1-sulfonic acid hydroxide?
The canonical SMILES for 3-(9-methylacridin-10-ium-10-yl)propane-1-sulfonic acid hydroxide is Cc1c2ccccc2[n+](CCCS(=O)(=O)O)c2ccccc12.[OH-].
What is the InChIKey of 3-(9-methylacridin-10-ium-10-yl)propane-1-sulfonic acid hydroxide?
The InChIKey is KMEVYCORNQPGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S.H2O/c1-13-14-7-2-4-9-16(14)18(11-6-12-22(19,20)21)17-10-5-3-8-15(13)17;/h2-5,7-10H,6,11-12H2,1H3;1H2.
What are the key properties of 3-(9-methylacridin-10-ium-10-yl)propane-1-sulfonic acid hydroxide?
3-(9-methylacridin-10-ium-10-yl)propane-1-sulfonic acid hydroxide has a molecular weight of 333.41 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-methylacridin-10-ium-10-yl)propane-1-sulfonic acid hydroxide is sourced from PubChem (CID 87061490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).