2-hydroxyethyl-methyl-di(propan-2-yl)azanium;9H-xanthene-9-carboxylic acid;hydrobromide

C23H33BrNO4+ — CID 174851967

IUPAC2-hydroxyethyl-methyl-di(propan-2-yl)azanium;9H-xanthene-9-carboxylic acid;hydrobromide
SMILESBr.CC(C)[N+](C)(CCO)C(C)C.O=C(O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C14H10O3.C9H22NO.BrH/c15-14(16)13-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)13;1-8(2)10(5,6-7-11)9(3)4;/h1-8,13H,(H,15,16);8-9,11H,6-7H2,1-5H3;1H/q;+1;
InChIKeyVPRGAMQGLQQBSS-UHFFFAOYSA-N
MW467.42 g/mol
LogP4.83
Rot. Bonds5

About 2-hydroxyethyl-methyl-di(propan-2-yl)azanium;9H-xanthene-9-carboxylic acid;hydrobromide

2-hydroxyethyl-methyl-di(propan-2-yl)azanium;9H-xanthene-9-carboxylic acid;hydrobromide (PubChem CID 174851967) has the molecular formula C23H33BrNO4+ and a molecular weight of 467.42 g/mol. Its IUPAC name is 2-hydroxyethyl-methyl-di(propan-2-yl)azanium;9H-xanthene-9-carboxylic acid;hydrobromide.

Molecular Properties

Compound Name2-hydroxyethyl-methyl-di(propan-2-yl)azanium;9H-xanthene-9-carboxylic acid;hydrobromide
PubChem CID174851967
Molecular FormulaC23H33BrNO4+
Molecular Weight467.42 g/mol
Exact Mass466.16
IUPAC Name2-hydroxyethyl-methyl-di(propan-2-yl)azanium;9H-xanthene-9-carboxylic acid;hydrobromide
SMILESBr.CC(C)[N+](C)(CCO)C(C)C.O=C(O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C14H10O3.C9H22NO.BrH/c15-14(16)13-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)13;1-8(2)10(5,6-7-11)9(3)4;/h1-8,13H,(H,15,16);8-9,11H,6-7H2,1-5H3;1H/q;+1;
InChIKeyVPRGAMQGLQQBSS-UHFFFAOYSA-N
XLogP4.83
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis(2-hydroxyethyl-methyl-di(propan-2-yl)azanium);9H-xanthene-9-carboxylate;bromide
CID 70021171
sodium;hydride;9H-xanthene-9-carboxylic acid
CID 174314940
2,3-dimethyl-9H-xanthene-9-carboxylic acid
CID 139807013
2-methyl-1-(9H-xanthen-9-yl)propan-1-one
CID 79299133
3-hydroxy-9H-xanthene-9-carboxylic acid
CID 22117056
1-(trimethylazaniumyl)propan-2-yl-(9H-xanthene-9-carbonyloxy)phosphanide
CID 87792609
3-methyl-4-(9H-xanthene-9-carbonylamino)butanoic acid
CID 120537025
2-[di(propan-2-yl)amino]ethyl 9H-xanthene-9-carboxylate;hydrochloride
CID 169438672
1-chloro-9H-xanthene-9-carboxylic acid
CID 54410254
1-(fluoromethyl)-9H-xanthene-9-carboxylic acid
CID 141434757
tris(trimethyl-[2-(9H-xanthene-9-carbonyloxy)propyl]azanium);phosphate
CID 23113500
(9S)-1-methyl-4-propan-2-yl-9H-xanthene-9-carboxylic acid
CID 125463675

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-methyl-di(propan-2-yl)azanium;9H-xanthene-9-carboxylic acid;hydrobromide?
The IUPAC name of 2-hydroxyethyl-methyl-di(propan-2-yl)azanium;9H-xanthene-9-carboxylic acid;hydrobromide (CID 174851967) is 2-hydroxyethyl-methyl-di(propan-2-yl)azanium;9H-xanthene-9-carboxylic acid;hydrobromide.
What is the SMILES notation for 2-hydroxyethyl-methyl-di(propan-2-yl)azanium;9H-xanthene-9-carboxylic acid;hydrobromide?
The canonical SMILES for 2-hydroxyethyl-methyl-di(propan-2-yl)azanium;9H-xanthene-9-carboxylic acid;hydrobromide is Br.CC(C)[N+](C)(CCO)C(C)C.O=C(O)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of 2-hydroxyethyl-methyl-di(propan-2-yl)azanium;9H-xanthene-9-carboxylic acid;hydrobromide?
The InChIKey is VPRGAMQGLQQBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O3.C9H22NO.BrH/c15-14(16)13-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)13;1-8(2)10(5,6-7-11)9(3)4;/h1-8,13H,(H,15,16);8-9,11H,6-7H2,1-5H3;1H/q;+1;.
What are the key properties of 2-hydroxyethyl-methyl-di(propan-2-yl)azanium;9H-xanthene-9-carboxylic acid;hydrobromide?
2-hydroxyethyl-methyl-di(propan-2-yl)azanium;9H-xanthene-9-carboxylic acid;hydrobromide has a molecular weight of 467.42 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-methyl-di(propan-2-yl)azanium;9H-xanthene-9-carboxylic acid;hydrobromide is sourced from PubChem (CID 174851967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).