[7-[9-hydroxynonyl(methyl)amino]-2-bicyclo[2.2.1]heptanyl] 9H-xanthene-9-carboxylate

C31H41NO4 — CID 91428261

IUPAC[7-[9-hydroxynonyl(methyl)amino]-2-bicyclo[2.2.1]heptanyl] 9H-xanthene-9-carboxylate
SMILESCN(CCCCCCCCCO)C1C2CCC1C(OC(=O)C1c3ccccc3Oc3ccccc31)C2
InChIInChI=1S/C31H41NO4/c1-32(19-11-5-3-2-4-6-12-20-33)30-22-17-18-25(30)28(21-22)36-31(34)29-23-13-7-9-15-26(23)35-27-16-10-8-14-24(27)29/h7-10,13-16,22,25,28-30,33H,2-6,11-12,17-21H2,1H3
InChIKeyNNMRCFXVGQUGMD-UHFFFAOYSA-N
MW491.67 g/mol
LogP6.29
Rot. Bonds12

About [7-[9-hydroxynonyl(methyl)amino]-2-bicyclo[2.2.1]heptanyl] 9H-xanthene-9-carboxylate

[7-[9-hydroxynonyl(methyl)amino]-2-bicyclo[2.2.1]heptanyl] 9H-xanthene-9-carboxylate (PubChem CID 91428261) has the molecular formula C31H41NO4 and a molecular weight of 491.67 g/mol. Its IUPAC name is [7-[9-hydroxynonyl(methyl)amino]-2-bicyclo[2.2.1]heptanyl] 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Name[7-[9-hydroxynonyl(methyl)amino]-2-bicyclo[2.2.1]heptanyl] 9H-xanthene-9-carboxylate
PubChem CID91428261
Molecular FormulaC31H41NO4
Molecular Weight491.67 g/mol
Exact Mass491.30
IUPAC Name[7-[9-hydroxynonyl(methyl)amino]-2-bicyclo[2.2.1]heptanyl] 9H-xanthene-9-carboxylate
SMILESCN(CCCCCCCCCO)C1C2CCC1C(OC(=O)C1c3ccccc3Oc3ccccc31)C2
InChIInChI=1S/C31H41NO4/c1-32(19-11-5-3-2-4-6-12-20-33)30-22-17-18-25(30)28(21-22)36-31(34)29-23-13-7-9-15-26(23)35-27-16-10-8-14-24(27)29/h7-10,13-16,22,25,28-30,33H,2-6,11-12,17-21H2,1H3
InChIKeyNNMRCFXVGQUGMD-UHFFFAOYSA-N
XLogP6.29
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.67
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-[9-hydroxynonyl(methyl)amino]-2-bicyclo[2.2.1]heptanyl] 9H-xanthene-9-carboxylate?
The IUPAC name of [7-[9-hydroxynonyl(methyl)amino]-2-bicyclo[2.2.1]heptanyl] 9H-xanthene-9-carboxylate (CID 91428261) is [7-[9-hydroxynonyl(methyl)amino]-2-bicyclo[2.2.1]heptanyl] 9H-xanthene-9-carboxylate.
What is the SMILES notation for [7-[9-hydroxynonyl(methyl)amino]-2-bicyclo[2.2.1]heptanyl] 9H-xanthene-9-carboxylate?
The canonical SMILES for [7-[9-hydroxynonyl(methyl)amino]-2-bicyclo[2.2.1]heptanyl] 9H-xanthene-9-carboxylate is CN(CCCCCCCCCO)C1C2CCC1C(OC(=O)C1c3ccccc3Oc3ccccc31)C2.
What is the InChIKey of [7-[9-hydroxynonyl(methyl)amino]-2-bicyclo[2.2.1]heptanyl] 9H-xanthene-9-carboxylate?
The InChIKey is NNMRCFXVGQUGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO4/c1-32(19-11-5-3-2-4-6-12-20-33)30-22-17-18-25(30)28(21-22)36-31(34)29-23-13-7-9-15-26(23)35-27-16-10-8-14-24(27)29/h7-10,13-16,22,25,28-30,33H,2-6,11-12,17-21H2,1H3.
What are the key properties of [7-[9-hydroxynonyl(methyl)amino]-2-bicyclo[2.2.1]heptanyl] 9H-xanthene-9-carboxylate?
[7-[9-hydroxynonyl(methyl)amino]-2-bicyclo[2.2.1]heptanyl] 9H-xanthene-9-carboxylate has a molecular weight of 491.67 g/mol, XLogP of 6.29, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[9-hydroxynonyl(methyl)amino]-2-bicyclo[2.2.1]heptanyl] 9H-xanthene-9-carboxylate is sourced from PubChem (CID 91428261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).