bis(2-hydroxyethyl-methyl-di(propan-2-yl)azanium);9H-xanthene-9-carboxylate;bromide

C32H53BrN2O5 — CID 70021171

IUPACbis(2-hydroxyethyl-methyl-di(propan-2-yl)azanium);9H-xanthene-9-carboxylate;bromide
SMILESCC(C)[N+](C)(CCO)C(C)C.CC(C)[N+](C)(CCO)C(C)C.O=C([O-])C1c2ccccc2Oc2ccccc21.[Br-]
InChIInChI=1S/C14H10O3.2C9H22NO.BrH/c15-14(16)13-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)13;2*1-8(2)10(5,6-7-11)9(3)4;/h1-8,13H,(H,15,16);2*8-9,11H,6-7H2,1-5H3;1H/q;2*+1;/p-2
InChIKeyUVQYFVBHSFSZFP-UHFFFAOYSA-L
MW625.69 g/mol
LogP1.16
Rot. Bonds9

About bis(2-hydroxyethyl-methyl-di(propan-2-yl)azanium);9H-xanthene-9-carboxylate;bromide

bis(2-hydroxyethyl-methyl-di(propan-2-yl)azanium);9H-xanthene-9-carboxylate;bromide (PubChem CID 70021171) has the molecular formula C32H53BrN2O5 and a molecular weight of 625.69 g/mol. Its IUPAC name is bis(2-hydroxyethyl-methyl-di(propan-2-yl)azanium);9H-xanthene-9-carboxylate;bromide.

Molecular Properties

Compound Namebis(2-hydroxyethyl-methyl-di(propan-2-yl)azanium);9H-xanthene-9-carboxylate;bromide
PubChem CID70021171
Molecular FormulaC32H53BrN2O5
Molecular Weight625.69 g/mol
Exact Mass624.31
IUPAC Namebis(2-hydroxyethyl-methyl-di(propan-2-yl)azanium);9H-xanthene-9-carboxylate;bromide
SMILESCC(C)[N+](C)(CCO)C(C)C.CC(C)[N+](C)(CCO)C(C)C.O=C([O-])C1c2ccccc2Oc2ccccc21.[Br-]
InChIInChI=1S/C14H10O3.2C9H22NO.BrH/c15-14(16)13-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)13;2*1-8(2)10(5,6-7-11)9(3)4;/h1-8,13H,(H,15,16);2*8-9,11H,6-7H2,1-5H3;1H/q;2*+1;/p-2
InChIKeyUVQYFVBHSFSZFP-UHFFFAOYSA-L
XLogP1.16
TPSA89.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.69
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl-methyl-di(propan-2-yl)azanium);9H-xanthene-9-carboxylate;bromide?
The IUPAC name of bis(2-hydroxyethyl-methyl-di(propan-2-yl)azanium);9H-xanthene-9-carboxylate;bromide (CID 70021171) is bis(2-hydroxyethyl-methyl-di(propan-2-yl)azanium);9H-xanthene-9-carboxylate;bromide.
What is the SMILES notation for bis(2-hydroxyethyl-methyl-di(propan-2-yl)azanium);9H-xanthene-9-carboxylate;bromide?
The canonical SMILES for bis(2-hydroxyethyl-methyl-di(propan-2-yl)azanium);9H-xanthene-9-carboxylate;bromide is CC(C)[N+](C)(CCO)C(C)C.CC(C)[N+](C)(CCO)C(C)C.O=C([O-])C1c2ccccc2Oc2ccccc21.[Br-].
What is the InChIKey of bis(2-hydroxyethyl-methyl-di(propan-2-yl)azanium);9H-xanthene-9-carboxylate;bromide?
The InChIKey is UVQYFVBHSFSZFP-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H10O3.2C9H22NO.BrH/c15-14(16)13-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)13;2*1-8(2)10(5,6-7-11)9(3)4;/h1-8,13H,(H,15,16);2*8-9,11H,6-7H2,1-5H3;1H/q;2*+1;/p-2.
What are the key properties of bis(2-hydroxyethyl-methyl-di(propan-2-yl)azanium);9H-xanthene-9-carboxylate;bromide?
bis(2-hydroxyethyl-methyl-di(propan-2-yl)azanium);9H-xanthene-9-carboxylate;bromide has a molecular weight of 625.69 g/mol, XLogP of 1.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl-methyl-di(propan-2-yl)azanium);9H-xanthene-9-carboxylate;bromide is sourced from PubChem (CID 70021171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).