N-(1-cyclooctyl-1-methylpiperidin-1-ium-4-yl)-9H-xanthene-9-carboxamide

C28H37N2O2+ — CID 101004268

IUPACN-(1-cyclooctyl-1-methylpiperidin-1-ium-4-yl)-9H-xanthene-9-carboxamide
SMILESC[N+]1(C2CCCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C28H36N2O2/c1-30(22-11-5-3-2-4-6-12-22)19-17-21(18-20-30)29-28(31)27-23-13-7-9-15-25(23)32-26-16-10-8-14-24(26)27/h7-10,13-16,21-22,27H,2-6,11-12,17-20H2,1H3/p+1
InChIKeyDHZVGYYAHSBOMI-UHFFFAOYSA-O
MW433.62 g/mol
LogP5.76
Rot. Bonds3

About N-(1-cyclooctyl-1-methylpiperidin-1-ium-4-yl)-9H-xanthene-9-carboxamide

N-(1-cyclooctyl-1-methylpiperidin-1-ium-4-yl)-9H-xanthene-9-carboxamide (PubChem CID 101004268) has the molecular formula C28H37N2O2+ and a molecular weight of 433.62 g/mol. Its IUPAC name is N-(1-cyclooctyl-1-methylpiperidin-1-ium-4-yl)-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-(1-cyclooctyl-1-methylpiperidin-1-ium-4-yl)-9H-xanthene-9-carboxamide
PubChem CID101004268
Molecular FormulaC28H37N2O2+
Molecular Weight433.62 g/mol
Exact Mass433.28
IUPAC NameN-(1-cyclooctyl-1-methylpiperidin-1-ium-4-yl)-9H-xanthene-9-carboxamide
SMILESC[N+]1(C2CCCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C28H36N2O2/c1-30(22-11-5-3-2-4-6-12-22)19-17-21(18-20-30)29-28(31)27-23-13-7-9-15-25(23)32-26-16-10-8-14-24(26)27/h7-10,13-16,21-22,27H,2-6,11-12,17-20H2,1H3/p+1
InChIKeyDHZVGYYAHSBOMI-UHFFFAOYSA-O
XLogP5.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.62
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclooctyl-1-methylpiperidin-1-ium-4-yl)-9H-xanthene-9-carboxamide?
The IUPAC name of N-(1-cyclooctyl-1-methylpiperidin-1-ium-4-yl)-9H-xanthene-9-carboxamide (CID 101004268) is N-(1-cyclooctyl-1-methylpiperidin-1-ium-4-yl)-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-(1-cyclooctyl-1-methylpiperidin-1-ium-4-yl)-9H-xanthene-9-carboxamide?
The canonical SMILES for N-(1-cyclooctyl-1-methylpiperidin-1-ium-4-yl)-9H-xanthene-9-carboxamide is C[N+]1(C2CCCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1.
What is the InChIKey of N-(1-cyclooctyl-1-methylpiperidin-1-ium-4-yl)-9H-xanthene-9-carboxamide?
The InChIKey is DHZVGYYAHSBOMI-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H36N2O2/c1-30(22-11-5-3-2-4-6-12-22)19-17-21(18-20-30)29-28(31)27-23-13-7-9-15-25(23)32-26-16-10-8-14-24(26)27/h7-10,13-16,21-22,27H,2-6,11-12,17-20H2,1H3/p+1.
What are the key properties of N-(1-cyclooctyl-1-methylpiperidin-1-ium-4-yl)-9H-xanthene-9-carboxamide?
N-(1-cyclooctyl-1-methylpiperidin-1-ium-4-yl)-9H-xanthene-9-carboxamide has a molecular weight of 433.62 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclooctyl-1-methylpiperidin-1-ium-4-yl)-9H-xanthene-9-carboxamide is sourced from PubChem (CID 101004268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).