2-[3-(9-azabicyclo[3.3.1]nonan-9-yl)-6-(9-azoniabicyclo[3.3.1]nonan-9-ylidene)xanthen-9-yl]benzenesulfonic acid

C35H39N2O4S+ — CID 46212622

IUPAC2-[3-(9-azabicyclo[3.3.1]nonan-9-yl)-6-(9-azoniabicyclo[3.3.1]nonan-9-ylidene)xanthen-9-yl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1-c1c2ccc(=[N+]3C4CCCC3CCC4)cc-2oc2cc(N3C4CCCC3CCC4)ccc12
InChIInChI=1S/C35H38N2O4S/c38-42(39,40)34-16-2-1-15-31(34)35-29-19-17-27(36-23-7-3-8-24(36)10-4-9-23)21-32(29)41-33-22-28(18-20-30(33)35)37-25-11-5-12-26(37)14-6-13-25/h1-2,15-26H,3-14H2/p+1
InChIKeyZIOQMGBZWWPLEE-UHFFFAOYSA-O
MW583.77 g/mol
LogP7.24
Rot. Bonds3

About 2-[3-(9-azabicyclo[3.3.1]nonan-9-yl)-6-(9-azoniabicyclo[3.3.1]nonan-9-ylidene)xanthen-9-yl]benzenesulfonic acid

2-[3-(9-azabicyclo[3.3.1]nonan-9-yl)-6-(9-azoniabicyclo[3.3.1]nonan-9-ylidene)xanthen-9-yl]benzenesulfonic acid (PubChem CID 46212622) has the molecular formula C35H39N2O4S+ and a molecular weight of 583.77 g/mol. Its IUPAC name is 2-[3-(9-azabicyclo[3.3.1]nonan-9-yl)-6-(9-azoniabicyclo[3.3.1]nonan-9-ylidene)xanthen-9-yl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[3-(9-azabicyclo[3.3.1]nonan-9-yl)-6-(9-azoniabicyclo[3.3.1]nonan-9-ylidene)xanthen-9-yl]benzenesulfonic acid
PubChem CID46212622
Molecular FormulaC35H39N2O4S+
Molecular Weight583.77 g/mol
Exact Mass583.26
IUPAC Name2-[3-(9-azabicyclo[3.3.1]nonan-9-yl)-6-(9-azoniabicyclo[3.3.1]nonan-9-ylidene)xanthen-9-yl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1-c1c2ccc(=[N+]3C4CCCC3CCC4)cc-2oc2cc(N3C4CCCC3CCC4)ccc12
InChIInChI=1S/C35H38N2O4S/c38-42(39,40)34-16-2-1-15-31(34)35-29-19-17-27(36-23-7-3-8-24(36)10-4-9-23)21-32(29)41-33-22-28(18-20-30(33)35)37-25-11-5-12-26(37)14-6-13-25/h1-2,15-26H,3-14H2/p+1
InChIKeyZIOQMGBZWWPLEE-UHFFFAOYSA-O
XLogP7.24
TPSA73.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.77
LogP ≤ 57.24
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(9-azabicyclo[3.3.1]nonan-9-yl)-6-(9-azoniabicyclo[3.3.1]nonan-9-ylidene)xanthen-9-yl]benzenesulfonic acid?
The IUPAC name of 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) is 2-[3-(9-azabicyclo[3.3.1]nonan-9-yl)-6-(9-azoniabicyclo[3.3.1]nonan-9-ylidene)xanthen-9-yl]benzenesulfonic acid.
What is the SMILES notation for 2-[3-(9-azabicyclo[3.3.1]nonan-9-yl)-6-(9-azoniabicyclo[3.3.1]nonan-9-ylidene)xanthen-9-yl]benzenesulfonic acid?
The canonical SMILES for 2-[3-(9-azabicyclo[3.3.1]nonan-9-yl)-6-(9-azoniabicyclo[3.3.1]nonan-9-ylidene)xanthen-9-yl]benzenesulfonic acid is O=S(=O)(O)c1ccccc1-c1c2ccc(=[N+]3C4CCCC3CCC4)cc-2oc2cc(N3C4CCCC3CCC4)ccc12.
What is the InChIKey of 2-[3-(9-azabicyclo[3.3.1]nonan-9-yl)-6-(9-azoniabicyclo[3.3.1]nonan-9-ylidene)xanthen-9-yl]benzenesulfonic acid?
The InChIKey is ZIOQMGBZWWPLEE-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H38N2O4S/c38-42(39,40)34-16-2-1-15-31(34)35-29-19-17-27(36-23-7-3-8-24(36)10-4-9-23)21-32(29)41-33-22-28(18-20-30(33)35)37-25-11-5-12-26(37)14-6-13-25/h1-2,15-26H,3-14H2/p+1.
What are the key properties of 2-[3-(9-azabicyclo[3.3.1]nonan-9-yl)-6-(9-azoniabicyclo[3.3.1]nonan-9-ylidene)xanthen-9-yl]benzenesulfonic acid?
2-[3-(9-azabicyclo[3.3.1]nonan-9-yl)-6-(9-azoniabicyclo[3.3.1]nonan-9-ylidene)xanthen-9-yl]benzenesulfonic acid has a molecular weight of 583.77 g/mol, XLogP of 7.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(9-azabicyclo[3.3.1]nonan-9-yl)-6-(9-azoniabicyclo[3.3.1]nonan-9-ylidene)xanthen-9-yl]benzenesulfonic acid is sourced from PubChem (CID 46212622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).