5-(diethylamino)-2-(10-methylacridin-10-ium-9-yl)phenol bromide

C24H25BrN2O — CID 87526326

IUPAC5-(diethylamino)-2-(10-methylacridin-10-ium-9-yl)phenol bromide
SMILESCCN(CC)c1ccc(-c2c3ccccc3[n+](C)c3ccccc23)c(O)c1.[Br-]
InChIInChI=1S/C24H24N2O.BrH/c1-4-26(5-2)17-14-15-20(23(27)16-17)24-18-10-6-8-12-21(18)25(3)22-13-9-7-11-19(22)24;/h6-16H,4-5H2,1-3H3;1H
InChIKeyGZQNVNCWGTUHOB-UHFFFAOYSA-N
MW437.38 g/mol
LogP2.04
Rot. Bonds4

About 5-(diethylamino)-2-(10-methylacridin-10-ium-9-yl)phenol bromide

5-(diethylamino)-2-(10-methylacridin-10-ium-9-yl)phenol bromide (PubChem CID 87526326) has the molecular formula C24H25BrN2O and a molecular weight of 437.38 g/mol. Its IUPAC name is 5-(diethylamino)-2-(10-methylacridin-10-ium-9-yl)phenol bromide.

Molecular Properties

Compound Name5-(diethylamino)-2-(10-methylacridin-10-ium-9-yl)phenol bromide
PubChem CID87526326
Molecular FormulaC24H25BrN2O
Molecular Weight437.38 g/mol
Exact Mass436.12
IUPAC Name5-(diethylamino)-2-(10-methylacridin-10-ium-9-yl)phenol bromide
SMILESCCN(CC)c1ccc(-c2c3ccccc3[n+](C)c3ccccc23)c(O)c1.[Br-]
InChIInChI=1S/C24H24N2O.BrH/c1-4-26(5-2)17-14-15-20(23(27)16-17)24-18-10-6-8-12-21(18)25(3)22-13-9-7-11-19(22)24;/h6-16H,4-5H2,1-3H3;1H
InChIKeyGZQNVNCWGTUHOB-UHFFFAOYSA-N
XLogP2.04
TPSA27.35 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(diethylamino)-2-(10-methylacridin-10-ium-9-yl)phenol bromide?
The IUPAC name of 5-(diethylamino)-2-(10-methylacridin-10-ium-9-yl)phenol bromide (CID 87526326) is 5-(diethylamino)-2-(10-methylacridin-10-ium-9-yl)phenol bromide.
What is the SMILES notation for 5-(diethylamino)-2-(10-methylacridin-10-ium-9-yl)phenol bromide?
The canonical SMILES for 5-(diethylamino)-2-(10-methylacridin-10-ium-9-yl)phenol bromide is CCN(CC)c1ccc(-c2c3ccccc3[n+](C)c3ccccc23)c(O)c1.[Br-].
What is the InChIKey of 5-(diethylamino)-2-(10-methylacridin-10-ium-9-yl)phenol bromide?
The InChIKey is GZQNVNCWGTUHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O.BrH/c1-4-26(5-2)17-14-15-20(23(27)16-17)24-18-10-6-8-12-21(18)25(3)22-13-9-7-11-19(22)24;/h6-16H,4-5H2,1-3H3;1H.
What are the key properties of 5-(diethylamino)-2-(10-methylacridin-10-ium-9-yl)phenol bromide?
5-(diethylamino)-2-(10-methylacridin-10-ium-9-yl)phenol bromide has a molecular weight of 437.38 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylamino)-2-(10-methylacridin-10-ium-9-yl)phenol bromide is sourced from PubChem (CID 87526326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).