10-(2-ethylhexoxy)-9-phenylacridin-10-ium;4-methylbenzenesulfonate

C34H37NO4S — CID 158921584

IUPAC10-(2-ethylhexoxy)-9-phenylacridin-10-ium;4-methylbenzenesulfonate
SMILESCCCCC(CC)CO[n+]1c2ccccc2c(-c2ccccc2)c2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C27H30NO.C7H8O3S/c1-3-5-13-21(4-2)20-29-28-25-18-11-9-16-23(25)27(22-14-7-6-8-15-22)24-17-10-12-19-26(24)28;1-6-2-4-7(5-3-6)11(8,9)10/h6-12,14-19,21H,3-5,13,20H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyFIWCIOKHICVDPK-UHFFFAOYSA-M
MW555.74 g/mol
LogP7.49
Rot. Bonds9

About 10-(2-ethylhexoxy)-9-phenylacridin-10-ium;4-methylbenzenesulfonate

10-(2-ethylhexoxy)-9-phenylacridin-10-ium;4-methylbenzenesulfonate (PubChem CID 158921584) has the molecular formula C34H37NO4S and a molecular weight of 555.74 g/mol. Its IUPAC name is 10-(2-ethylhexoxy)-9-phenylacridin-10-ium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name10-(2-ethylhexoxy)-9-phenylacridin-10-ium;4-methylbenzenesulfonate
PubChem CID158921584
Molecular FormulaC34H37NO4S
Molecular Weight555.74 g/mol
Exact Mass555.24
IUPAC Name10-(2-ethylhexoxy)-9-phenylacridin-10-ium;4-methylbenzenesulfonate
SMILESCCCCC(CC)CO[n+]1c2ccccc2c(-c2ccccc2)c2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C27H30NO.C7H8O3S/c1-3-5-13-21(4-2)20-29-28-25-18-11-9-16-23(25)27(22-14-7-6-8-15-22)24-17-10-12-19-26(24)28;1-6-2-4-7(5-3-6)11(8,9)10/h6-12,14-19,21H,3-5,13,20H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyFIWCIOKHICVDPK-UHFFFAOYSA-M
XLogP7.49
TPSA70.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.74
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 10-(2-ethylhexoxy)-9-phenylacridin-10-ium;4-methylbenzenesulfonate?
The IUPAC name of 10-(2-ethylhexoxy)-9-phenylacridin-10-ium;4-methylbenzenesulfonate (CID 158921584) is 10-(2-ethylhexoxy)-9-phenylacridin-10-ium;4-methylbenzenesulfonate.
What is the SMILES notation for 10-(2-ethylhexoxy)-9-phenylacridin-10-ium;4-methylbenzenesulfonate?
The canonical SMILES for 10-(2-ethylhexoxy)-9-phenylacridin-10-ium;4-methylbenzenesulfonate is CCCCC(CC)CO[n+]1c2ccccc2c(-c2ccccc2)c2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 10-(2-ethylhexoxy)-9-phenylacridin-10-ium;4-methylbenzenesulfonate?
The InChIKey is FIWCIOKHICVDPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H30NO.C7H8O3S/c1-3-5-13-21(4-2)20-29-28-25-18-11-9-16-23(25)27(22-14-7-6-8-15-22)24-17-10-12-19-26(24)28;1-6-2-4-7(5-3-6)11(8,9)10/h6-12,14-19,21H,3-5,13,20H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 10-(2-ethylhexoxy)-9-phenylacridin-10-ium;4-methylbenzenesulfonate?
10-(2-ethylhexoxy)-9-phenylacridin-10-ium;4-methylbenzenesulfonate has a molecular weight of 555.74 g/mol, XLogP of 7.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-ethylhexoxy)-9-phenylacridin-10-ium;4-methylbenzenesulfonate is sourced from PubChem (CID 158921584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).