2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzenesulfonate

C29H30N2O4S — CID 140761020

IUPAC2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzenesulfonate
SMILESO=S(=O)([O-])c1ccccc1-c1c2ccc(=[N+]3CCCCC3)cc-2oc2cc(N3CCCCC3)ccc12
InChIInChI=1S/C29H30N2O4S/c32-36(33,34)28-10-4-3-9-25(28)29-23-13-11-21(30-15-5-1-6-16-30)19-26(23)35-27-20-22(12-14-24(27)29)31-17-7-2-8-18-31/h3-4,9-14,19-20H,1-2,5-8,15-18H2
InChIKeyIDJLYHDIPVPWCZ-UHFFFAOYSA-N
MW502.64 g/mol
LogP5.06
Rot. Bonds3

About 2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzenesulfonate

2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzenesulfonate (PubChem CID 140761020) has the molecular formula C29H30N2O4S and a molecular weight of 502.64 g/mol. Its IUPAC name is 2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzenesulfonate.

Molecular Properties

Compound Name2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzenesulfonate
PubChem CID140761020
Molecular FormulaC29H30N2O4S
Molecular Weight502.64 g/mol
Exact Mass502.19
IUPAC Name2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzenesulfonate
SMILESO=S(=O)([O-])c1ccccc1-c1c2ccc(=[N+]3CCCCC3)cc-2oc2cc(N3CCCCC3)ccc12
InChIInChI=1S/C29H30N2O4S/c32-36(33,34)28-10-4-3-9-25(28)29-23-13-11-21(30-15-5-1-6-16-30)19-26(23)35-27-20-22(12-14-24(27)29)31-17-7-2-8-18-31/h3-4,9-14,19-20H,1-2,5-8,15-18H2
InChIKeyIDJLYHDIPVPWCZ-UHFFFAOYSA-N
XLogP5.06
TPSA76.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzenesulfonate 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-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoic acid;carbon dioxide
CID 159243525
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]-4-methylbenzoate
CID 140772598
2-[3-(9-azabicyclo[3.3.1]nonan-9-yl)-6-(9-azoniabicyclo[3.3.1]nonan-9-ylidene)xanthen-9-yl]benzenesulfonic acid
CID 46212622
disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzenesulfonate
CID 53384586
2-[(6E)-3-amino-6-aminoazaniumylidenexanthen-9-yl]benzenesulfonate
CID 59576217
2-(3-methoxy-6-pyrrolidin-1-ium-1-ylidenexanthen-9-yl)benzoic acid
CID 132537744
4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoate
CID 172827740
2-[3-(2,2,3,3,4,4-hexadeuterioazetidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4-hexadeuterioazetidin-1-yl)xanthen-9-yl]benzoate
CID 151007000
3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylphenoxazine chloride
CID 24882199

Frequently Asked Questions

What is the IUPAC name of 2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzenesulfonate?
The IUPAC name of 2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzenesulfonate (CID 140761020) is 2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzenesulfonate.
What is the SMILES notation for 2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzenesulfonate?
The canonical SMILES for 2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzenesulfonate is O=S(=O)([O-])c1ccccc1-c1c2ccc(=[N+]3CCCCC3)cc-2oc2cc(N3CCCCC3)ccc12.
What is the InChIKey of 2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzenesulfonate?
The InChIKey is IDJLYHDIPVPWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4S/c32-36(33,34)28-10-4-3-9-25(28)29-23-13-11-21(30-15-5-1-6-16-30)19-26(23)35-27-20-22(12-14-24(27)29)31-17-7-2-8-18-31/h3-4,9-14,19-20H,1-2,5-8,15-18H2.
What are the key properties of 2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzenesulfonate?
2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzenesulfonate has a molecular weight of 502.64 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzenesulfonate is sourced from PubChem (CID 140761020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).