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

C29H39N2O2+ — CID 101004267

IUPACN-(1-cyclooctyl-1-ethylpiperidin-1-ium-4-yl)-9H-xanthene-9-carboxamide
SMILESCC[N+]1(C2CCCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C29H38N2O2/c1-2-31(23-12-6-4-3-5-7-13-23)20-18-22(19-21-31)30-29(32)28-24-14-8-10-16-26(24)33-27-17-11-9-15-25(27)28/h8-11,14-17,22-23,28H,2-7,12-13,18-21H2,1H3/p+1
InChIKeyZYYFFCHDQKJVIX-UHFFFAOYSA-O
MW447.64 g/mol
LogP6.15
Rot. Bonds4

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

N-(1-cyclooctyl-1-ethylpiperidin-1-ium-4-yl)-9H-xanthene-9-carboxamide (PubChem CID 101004267) has the molecular formula C29H39N2O2+ and a molecular weight of 447.64 g/mol. Its IUPAC name is N-(1-cyclooctyl-1-ethylpiperidin-1-ium-4-yl)-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-(1-cyclooctyl-1-ethylpiperidin-1-ium-4-yl)-9H-xanthene-9-carboxamide
PubChem CID101004267
Molecular FormulaC29H39N2O2+
Molecular Weight447.64 g/mol
Exact Mass447.30
IUPAC NameN-(1-cyclooctyl-1-ethylpiperidin-1-ium-4-yl)-9H-xanthene-9-carboxamide
SMILESCC[N+]1(C2CCCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C29H38N2O2/c1-2-31(23-12-6-4-3-5-7-13-23)20-18-22(19-21-31)30-29(32)28-24-14-8-10-16-26(24)33-27-17-11-9-15-25(27)28/h8-11,14-17,22-23,28H,2-7,12-13,18-21H2,1H3/p+1
InChIKeyZYYFFCHDQKJVIX-UHFFFAOYSA-O
XLogP6.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.64
LogP ≤ 56.15
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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Related Compounds

N-(1-cyclooctyl-1-methylpiperidin-1-ium-4-yl)-9H-xanthene-9-carboxamide
CID 101004268
N-cyclohexyl-9H-xanthene-9-carboxamide
CID 718107
2-N-benzyl-9-N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-2,9-dicarboxamide
CID 23283060
N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-3,6-dimethyl-9H-xanthene-9-carboxamide iodide
CID 23282969
methyl 9-[[1-(cyclooctylmethyl)piperidin-4-yl]carbamoyl]-9H-xanthene-2-carboxylate
CID 23283036
N-[1-(3-oxoundecyl)piperidin-4-yl]-9H-xanthene-9-carboxamide
CID 57244164
N-[1-(2-methyldecyl)piperidin-4-yl]-9H-xanthene-9-carboxamide
CID 57115077
dimethyl 9-[[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]carbamoyl]-9H-xanthene-2,7-dicarboxylate iodide
CID 23282962
N-cyclopropyl-1-(9H-xanthene-9-carbonyl)piperidine-4-carboxamide
CID 55903636
2-(9H-xanthene-9-carbonylamino)pentanoic acid
CID 120534631
N-[3-(cyclopropylmethoxy)propyl]-9H-xanthene-9-carboxamide
CID 51276482
N-ethyl-N-methyl-9H-xanthene-9-carboxamide
CID 134005625

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclooctyl-1-ethylpiperidin-1-ium-4-yl)-9H-xanthene-9-carboxamide?
The IUPAC name of N-(1-cyclooctyl-1-ethylpiperidin-1-ium-4-yl)-9H-xanthene-9-carboxamide (CID 101004267) is N-(1-cyclooctyl-1-ethylpiperidin-1-ium-4-yl)-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-(1-cyclooctyl-1-ethylpiperidin-1-ium-4-yl)-9H-xanthene-9-carboxamide?
The canonical SMILES for N-(1-cyclooctyl-1-ethylpiperidin-1-ium-4-yl)-9H-xanthene-9-carboxamide is CC[N+]1(C2CCCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1.
What is the InChIKey of N-(1-cyclooctyl-1-ethylpiperidin-1-ium-4-yl)-9H-xanthene-9-carboxamide?
The InChIKey is ZYYFFCHDQKJVIX-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H38N2O2/c1-2-31(23-12-6-4-3-5-7-13-23)20-18-22(19-21-31)30-29(32)28-24-14-8-10-16-26(24)33-27-17-11-9-15-25(27)28/h8-11,14-17,22-23,28H,2-7,12-13,18-21H2,1H3/p+1.
What are the key properties of N-(1-cyclooctyl-1-ethylpiperidin-1-ium-4-yl)-9H-xanthene-9-carboxamide?
N-(1-cyclooctyl-1-ethylpiperidin-1-ium-4-yl)-9H-xanthene-9-carboxamide has a molecular weight of 447.64 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclooctyl-1-ethylpiperidin-1-ium-4-yl)-9H-xanthene-9-carboxamide is sourced from PubChem (CID 101004267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).