2-nonyl-1,2,3,4-tetrahydroxanthen-10-ium

C22H31O+ — CID 21312472

IUPAC2-nonyl-1,2,3,4-tetrahydroxanthen-10-ium
SMILESCCCCCCCCCC1CCc2[o+]c3ccccc3cc2C1
InChIInChI=1S/C22H31O/c1-2-3-4-5-6-7-8-11-18-14-15-22-20(16-18)17-19-12-9-10-13-21(19)23-22/h9-10,12-13,17-18H,2-8,11,14-16H2,1H3/q+1
InChIKeyYZPUXLHGBWSXKV-UHFFFAOYSA-N
MW311.49 g/mol
LogP6.96
Rot. Bonds8

About 2-nonyl-1,2,3,4-tetrahydroxanthen-10-ium

2-nonyl-1,2,3,4-tetrahydroxanthen-10-ium (PubChem CID 21312472) has the molecular formula C22H31O+ and a molecular weight of 311.49 g/mol. Its IUPAC name is 2-nonyl-1,2,3,4-tetrahydroxanthen-10-ium.

Molecular Properties

Compound Name2-nonyl-1,2,3,4-tetrahydroxanthen-10-ium
PubChem CID21312472
Molecular FormulaC22H31O+
Molecular Weight311.49 g/mol
Exact Mass311.24
IUPAC Name2-nonyl-1,2,3,4-tetrahydroxanthen-10-ium
SMILESCCCCCCCCCC1CCc2[o+]c3ccccc3cc2C1
InChIInChI=1S/C22H31O/c1-2-3-4-5-6-7-8-11-18-14-15-22-20(16-18)17-19-12-9-10-13-21(19)23-22/h9-10,12-13,17-18H,2-8,11,14-16H2,1H3/q+1
InChIKeyYZPUXLHGBWSXKV-UHFFFAOYSA-N
XLogP6.96
TPSA11.30 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.49
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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2-hexyl-6-(4-pentoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 20500404
6-(4-ethoxyphenyl)-2-octyl-1,2,3,4-tetrahydronaphthalene
CID 20500248
6-decyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
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6-[2-(4-pentylcyclohexyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 139877548
6,7-difluoro-2-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 139848305
1-(4-pentylcyclohexen-1-yl)-4-phenylbenzene
CID 5135294
2-propyl-1,2,3,4-tetrahydronaphthalene
CID 13330225
2-ethyl-5-(4-pentylcyclohexyl)-1,2,3,4-tetrahydrochrysene
CID 174758892
6-(4-butylcyclohexyl)-2-pentyl-1,2,3,4-tetrahydronaphthalene
CID 20500738
9,10-dioctoxy-2-pentyl-1,2,3,4-tetrahydroanthracene
CID 153323148

Frequently Asked Questions

What is the IUPAC name of 2-nonyl-1,2,3,4-tetrahydroxanthen-10-ium?
The IUPAC name of 2-nonyl-1,2,3,4-tetrahydroxanthen-10-ium (CID 21312472) is 2-nonyl-1,2,3,4-tetrahydroxanthen-10-ium.
What is the SMILES notation for 2-nonyl-1,2,3,4-tetrahydroxanthen-10-ium?
The canonical SMILES for 2-nonyl-1,2,3,4-tetrahydroxanthen-10-ium is CCCCCCCCCC1CCc2[o+]c3ccccc3cc2C1.
What is the InChIKey of 2-nonyl-1,2,3,4-tetrahydroxanthen-10-ium?
The InChIKey is YZPUXLHGBWSXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31O/c1-2-3-4-5-6-7-8-11-18-14-15-22-20(16-18)17-19-12-9-10-13-21(19)23-22/h9-10,12-13,17-18H,2-8,11,14-16H2,1H3/q+1.
What are the key properties of 2-nonyl-1,2,3,4-tetrahydroxanthen-10-ium?
2-nonyl-1,2,3,4-tetrahydroxanthen-10-ium has a molecular weight of 311.49 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nonyl-1,2,3,4-tetrahydroxanthen-10-ium is sourced from PubChem (CID 21312472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).