[9-[4-(chloromethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium bromide

C24H24BrClN2O — CID 45267002

IUPAC[9-[4-(chloromethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium bromide
SMILESCN(C)c1ccc2c(-c3ccc(CCl)cc3)c3ccc(=[N+](C)C)cc-3oc2c1.[Br-]
InChIInChI=1S/C24H24ClN2O.BrH/c1-26(2)18-9-11-20-22(13-18)28-23-14-19(27(3)4)10-12-21(23)24(20)17-7-5-16(15-25)6-8-17;/h5-14H,15H2,1-4H3;1H/q+1;/p-1
InChIKeyGKMBRSQQKZUCGD-UHFFFAOYSA-M
MW471.83 g/mol
LogP2.05
Rot. Bonds3

About [9-[4-(chloromethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium bromide

[9-[4-(chloromethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium bromide (PubChem CID 45267002) has the molecular formula C24H24BrClN2O and a molecular weight of 471.83 g/mol. Its IUPAC name is [9-[4-(chloromethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium bromide.

Molecular Properties

Compound Name[9-[4-(chloromethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium bromide
PubChem CID45267002
Molecular FormulaC24H24BrClN2O
Molecular Weight471.83 g/mol
Exact Mass470.08
IUPAC Name[9-[4-(chloromethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium bromide
SMILESCN(C)c1ccc2c(-c3ccc(CCl)cc3)c3ccc(=[N+](C)C)cc-3oc2c1.[Br-]
InChIInChI=1S/C24H24ClN2O.BrH/c1-26(2)18-9-11-20-22(13-18)28-23-14-19(27(3)4)10-12-21(23)24(20)17-7-5-16(15-25)6-8-17;/h5-14H,15H2,1-4H3;1H/q+1;/p-1
InChIKeyGKMBRSQQKZUCGD-UHFFFAOYSA-M
XLogP2.05
TPSA19.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.83
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [9-[4-(chloromethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-(dimethylamino)-9-(4-ethylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 22946669
9-[4-(chloromethyl)phenyl]-6-ethylimino-N,N-dimethylxanthen-3-amine
CID 59705969
[6-(dimethylamino)-9-methylxanthen-3-ylidene]-dimethylazanium
CID 123156518
CID 59839451
CID 59839451
[6-(dimethylamino)-9-(2,5-dimethylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 59821373
[9-[4-[5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentoxy]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 123764098
[6-(diethylamino)-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-ylidene]-dimethylazanium
CID 89232577
[9-[2-(tert-butylsulfanylmethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58013686
[9-(4-boronophenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;bis(3-(dimethylamino)phenol);(4-formylphenyl)boronic acid
CID 159302622
CID 175727431
CID 175727431
5-chlorosulfonyl-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 177399590
[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 5009757

Frequently Asked Questions

What is the IUPAC name of [9-[4-(chloromethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium bromide?
The IUPAC name of [9-[4-(chloromethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium bromide (CID 45267002) is [9-[4-(chloromethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium bromide.
What is the SMILES notation for [9-[4-(chloromethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium bromide?
The canonical SMILES for [9-[4-(chloromethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium bromide is CN(C)c1ccc2c(-c3ccc(CCl)cc3)c3ccc(=[N+](C)C)cc-3oc2c1.[Br-].
What is the InChIKey of [9-[4-(chloromethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium bromide?
The InChIKey is GKMBRSQQKZUCGD-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H24ClN2O.BrH/c1-26(2)18-9-11-20-22(13-18)28-23-14-19(27(3)4)10-12-21(23)24(20)17-7-5-16(15-25)6-8-17;/h5-14H,15H2,1-4H3;1H/q+1;/p-1.
What are the key properties of [9-[4-(chloromethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium bromide?
[9-[4-(chloromethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium bromide has a molecular weight of 471.83 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-(chloromethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium bromide is sourced from PubChem (CID 45267002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).