N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide

C29H37IN2O2 — CID 10555107

IUPACN-[1-[[(1E)-cycloocten-1-yl]methyl]-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide
SMILESC[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1.[I-]
InChIInChI=1S/C29H36N2O2.HI/c1-31(21-22-11-5-3-2-4-6-12-22)19-17-23(18-20-31)30-29(32)28-24-13-7-9-15-26(24)33-27-16-10-8-14-25(27)28;/h7-11,13-16,23,28H,2-6,12,17-21H2,1H3;1H/b22-11+;
InChIKeyKNGWUQRLMPAOOP-RCIYGFKVSA-N
MW572.53 g/mol
LogP2.93
Rot. Bonds4

About N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide

N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide (PubChem CID 10555107) has the molecular formula C29H37IN2O2 and a molecular weight of 572.53 g/mol. Its IUPAC name is N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide.

Molecular Properties

Compound NameN-[1-[[(1E)-cycloocten-1-yl]methyl]-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide
PubChem CID10555107
Molecular FormulaC29H37IN2O2
Molecular Weight572.53 g/mol
Exact Mass572.19
IUPAC NameN-[1-[[(1E)-cycloocten-1-yl]methyl]-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide
SMILESC[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1.[I-]
InChIInChI=1S/C29H36N2O2.HI/c1-31(21-22-11-5-3-2-4-6-12-22)19-17-23(18-20-31)30-29(32)28-24-13-7-9-15-26(24)33-27-16-10-8-14-25(27)28;/h7-11,13-16,23,28H,2-6,12,17-21H2,1H3;1H/b22-11+;
InChIKeyKNGWUQRLMPAOOP-RCIYGFKVSA-N
XLogP2.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.53
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide?
The IUPAC name of N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide (CID 10555107) is N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide.
What is the SMILES notation for N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide?
The canonical SMILES for N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide is C[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1.[I-].
What is the InChIKey of N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide?
The InChIKey is KNGWUQRLMPAOOP-RCIYGFKVSA-N. The full InChI is InChI=1S/C29H36N2O2.HI/c1-31(21-22-11-5-3-2-4-6-12-22)19-17-23(18-20-31)30-29(32)28-24-13-7-9-15-26(24)33-27-16-10-8-14-25(27)28;/h7-11,13-16,23,28H,2-6,12,17-21H2,1H3;1H/b22-11+;.
What are the key properties of N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide?
N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide has a molecular weight of 572.53 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide is sourced from PubChem (CID 10555107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).