2,2-dimethylpropane;2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzene-1,3-diol

C34H43N2O3+ — CID 123314848

IUPAC2,2-dimethylpropane;2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzene-1,3-diol
SMILESCC(C)(C)C.Oc1cccc(O)c1-c1c2ccc(=[N+]3CCCCC3)cc-2oc2cc(N3CCCCC3)ccc12
InChIInChI=1S/C29H30N2O3.C5H12/c32-24-8-7-9-25(33)29(24)28-22-12-10-20(30-14-3-1-4-15-30)18-26(22)34-27-19-21(11-13-23(27)28)31-16-5-2-6-17-31;1-5(2,3)4/h7-13,18-19H,1-6,14-17H2,(H,32,33);1-4H3/p+1
InChIKeyMYJWBEDAEYOAKU-UHFFFAOYSA-O
MW527.73 g/mol
LogP7.61
Rot. Bonds2

About 2,2-dimethylpropane;2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzene-1,3-diol

2,2-dimethylpropane;2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzene-1,3-diol (PubChem CID 123314848) has the molecular formula C34H43N2O3+ and a molecular weight of 527.73 g/mol. Its IUPAC name is 2,2-dimethylpropane;2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzene-1,3-diol.

Molecular Properties

Compound Name2,2-dimethylpropane;2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzene-1,3-diol
PubChem CID123314848
Molecular FormulaC34H43N2O3+
Molecular Weight527.73 g/mol
Exact Mass527.33
IUPAC Name2,2-dimethylpropane;2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzene-1,3-diol
SMILESCC(C)(C)C.Oc1cccc(O)c1-c1c2ccc(=[N+]3CCCCC3)cc-2oc2cc(N3CCCCC3)ccc12
InChIInChI=1S/C29H30N2O3.C5H12/c32-24-8-7-9-25(33)29(24)28-22-12-10-20(30-14-3-1-4-15-30)18-26(22)34-27-19-21(11-13-23(27)28)31-16-5-2-6-17-31;1-5(2,3)4/h7-13,18-19H,1-6,14-17H2,(H,32,33);1-4H3/p+1
InChIKeyMYJWBEDAEYOAKU-UHFFFAOYSA-O
XLogP7.61
TPSA59.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.73
LogP ≤ 57.61
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-(6-piperidin-1-ium-1-ylidene-9-thiophen-2-ylxanthen-3-yl)piperidine chloride
CID 25140221
2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzenesulfonate
CID 140761020
1-(3-pyrrolidin-1-ium-1-ylidene-6-pyrrolidin-1-ylxanthen-9-yl)ethanol
CID 170787518
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoic acid;carbon dioxide
CID 159243525
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-methylbenzoate
CID 140772598
1-[4-[9-(2,6-dimethoxyphenyl)-6-(4-propanoylpiperazin-1-ium-1-ylidene)xanthen-3-yl]piperazin-1-yl]propan-1-one
CID 91276684
4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoate
CID 172827740
1-[9-[(7-methyl-5-tricyclo[3.3.1.01,3]nonanyl)methyl]-6-pyrrolidin-1-ium-1-ylidenexanthen-3-yl]pyrrolidine
CID 146319643
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-(2-ethoxy-2-oxoethyl)-3,5,6-trifluorobenzoate
CID 162450217
tert-butyl 2-[4-[9-(4-iodophenyl)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-ium-1-ylidene]xanthen-3-yl]piperazin-1-yl]acetate
CID 25139927
3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylphenoxazine chloride
CID 24882199
2-(3-methoxy-6-pyrrolidin-1-ium-1-ylidenexanthen-9-yl)benzoic acid
CID 132537744

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane;2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzene-1,3-diol?
The IUPAC name of 2,2-dimethylpropane;2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzene-1,3-diol (CID 123314848) is 2,2-dimethylpropane;2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzene-1,3-diol.
What is the SMILES notation for 2,2-dimethylpropane;2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzene-1,3-diol?
The canonical SMILES for 2,2-dimethylpropane;2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzene-1,3-diol is CC(C)(C)C.Oc1cccc(O)c1-c1c2ccc(=[N+]3CCCCC3)cc-2oc2cc(N3CCCCC3)ccc12.
What is the InChIKey of 2,2-dimethylpropane;2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzene-1,3-diol?
The InChIKey is MYJWBEDAEYOAKU-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H30N2O3.C5H12/c32-24-8-7-9-25(33)29(24)28-22-12-10-20(30-14-3-1-4-15-30)18-26(22)34-27-19-21(11-13-23(27)28)31-16-5-2-6-17-31;1-5(2,3)4/h7-13,18-19H,1-6,14-17H2,(H,32,33);1-4H3/p+1.
What are the key properties of 2,2-dimethylpropane;2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzene-1,3-diol?
2,2-dimethylpropane;2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzene-1,3-diol has a molecular weight of 527.73 g/mol, XLogP of 7.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane;2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzene-1,3-diol is sourced from PubChem (CID 123314848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).