1-(3-pyrrolidin-1-ium-1-ylidene-6-pyrrolidin-1-ylxanthen-9-yl)ethanol

C23H27N2O2+ — CID 170787518

IUPAC1-(3-pyrrolidin-1-ium-1-ylidene-6-pyrrolidin-1-ylxanthen-9-yl)ethanol
SMILESCC(O)c1c2ccc(=[N+]3CCCC3)cc-2oc2cc(N3CCCC3)ccc12
InChIInChI=1S/C23H27N2O2/c1-16(26)23-19-8-6-17(24-10-2-3-11-24)14-21(19)27-22-15-18(7-9-20(22)23)25-12-4-5-13-25/h6-9,14-16,26H,2-5,10-13H2,1H3/q+1
InChIKeyWHVDYOSFLYIPNB-UHFFFAOYSA-N
MW363.48 g/mol
LogP3.76
Rot. Bonds2

About 1-(3-pyrrolidin-1-ium-1-ylidene-6-pyrrolidin-1-ylxanthen-9-yl)ethanol

1-(3-pyrrolidin-1-ium-1-ylidene-6-pyrrolidin-1-ylxanthen-9-yl)ethanol (PubChem CID 170787518) has the molecular formula C23H27N2O2+ and a molecular weight of 363.48 g/mol. Its IUPAC name is 1-(3-pyrrolidin-1-ium-1-ylidene-6-pyrrolidin-1-ylxanthen-9-yl)ethanol.

Molecular Properties

Compound Name1-(3-pyrrolidin-1-ium-1-ylidene-6-pyrrolidin-1-ylxanthen-9-yl)ethanol
PubChem CID170787518
Molecular FormulaC23H27N2O2+
Molecular Weight363.48 g/mol
Exact Mass363.21
IUPAC Name1-(3-pyrrolidin-1-ium-1-ylidene-6-pyrrolidin-1-ylxanthen-9-yl)ethanol
SMILESCC(O)c1c2ccc(=[N+]3CCCC3)cc-2oc2cc(N3CCCC3)ccc12
InChIInChI=1S/C23H27N2O2/c1-16(26)23-19-8-6-17(24-10-2-3-11-24)14-21(19)27-22-15-18(7-9-20(22)23)25-12-4-5-13-25/h6-9,14-16,26H,2-5,10-13H2,1H3/q+1
InChIKeyWHVDYOSFLYIPNB-UHFFFAOYSA-N
XLogP3.76
TPSA39.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-pyrrolidin-1-ium-1-ylidene-6-pyrrolidin-1-ylxanthen-9-yl)ethanol 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

2,2-dimethylpropane;2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzene-1,3-diol
CID 123314848
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
3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylphenoxazine chloride
CID 24882199
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-methylbenzoate
CID 140772598
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoic acid;carbon dioxide
CID 159243525
1-[9-[(7-methyl-5-tricyclo[3.3.1.01,3]nonanyl)methyl]-6-pyrrolidin-1-ium-1-ylidenexanthen-3-yl]pyrrolidine
CID 146319643
4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoate
CID 172827740
1-[4-[9-(2,6-dimethoxyphenyl)-6-(4-propanoylpiperazin-1-ium-1-ylidene)xanthen-3-yl]piperazin-1-yl]propan-1-one
CID 91276684
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
2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)xanthen-9-yl]terephthalic acid
CID 126598712
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-pyrrolidin-1-ium-1-ylidene-6-pyrrolidin-1-ylxanthen-9-yl)ethanol?
The IUPAC name of 1-(3-pyrrolidin-1-ium-1-ylidene-6-pyrrolidin-1-ylxanthen-9-yl)ethanol (CID 170787518) is 1-(3-pyrrolidin-1-ium-1-ylidene-6-pyrrolidin-1-ylxanthen-9-yl)ethanol.
What is the SMILES notation for 1-(3-pyrrolidin-1-ium-1-ylidene-6-pyrrolidin-1-ylxanthen-9-yl)ethanol?
The canonical SMILES for 1-(3-pyrrolidin-1-ium-1-ylidene-6-pyrrolidin-1-ylxanthen-9-yl)ethanol is CC(O)c1c2ccc(=[N+]3CCCC3)cc-2oc2cc(N3CCCC3)ccc12.
What is the InChIKey of 1-(3-pyrrolidin-1-ium-1-ylidene-6-pyrrolidin-1-ylxanthen-9-yl)ethanol?
The InChIKey is WHVDYOSFLYIPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N2O2/c1-16(26)23-19-8-6-17(24-10-2-3-11-24)14-21(19)27-22-15-18(7-9-20(22)23)25-12-4-5-13-25/h6-9,14-16,26H,2-5,10-13H2,1H3/q+1.
What are the key properties of 1-(3-pyrrolidin-1-ium-1-ylidene-6-pyrrolidin-1-ylxanthen-9-yl)ethanol?
1-(3-pyrrolidin-1-ium-1-ylidene-6-pyrrolidin-1-ylxanthen-9-yl)ethanol has a molecular weight of 363.48 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pyrrolidin-1-ium-1-ylidene-6-pyrrolidin-1-ylxanthen-9-yl)ethanol is sourced from PubChem (CID 170787518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).