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

C31H41IN2O2 — CID 10531631

IUPACN-[1-[[(1E)-cycloocten-1-yl]methyl]-1-propylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide
SMILESCCC[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1.[I-]
InChIInChI=1S/C31H40N2O2.HI/c1-2-20-33(23-24-12-6-4-3-5-7-13-24)21-18-25(19-22-33)32-31(34)30-26-14-8-10-16-28(26)35-29-17-11-9-15-27(29)30;/h8-12,14-17,25,30H,2-7,13,18-23H2,1H3;1H/b24-12+;
InChIKeyHEZHPIKXSPGSNL-DFVQGABXSA-N
MW600.59 g/mol
LogP3.71
Rot. Bonds6

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

N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-propylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide (PubChem CID 10531631) has the molecular formula C31H41IN2O2 and a molecular weight of 600.59 g/mol. Its IUPAC name is N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-propylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide.

Molecular Properties

Compound NameN-[1-[[(1E)-cycloocten-1-yl]methyl]-1-propylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide
PubChem CID10531631
Molecular FormulaC31H41IN2O2
Molecular Weight600.59 g/mol
Exact Mass600.22
IUPAC NameN-[1-[[(1E)-cycloocten-1-yl]methyl]-1-propylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide
SMILESCCC[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1.[I-]
InChIInChI=1S/C31H40N2O2.HI/c1-2-20-33(23-24-12-6-4-3-5-7-13-24)21-18-25(19-22-33)32-31(34)30-26-14-8-10-16-28(26)35-29-17-11-9-15-27(29)30;/h8-12,14-17,25,30H,2-7,13,18-23H2,1H3;1H/b24-12+;
InChIKeyHEZHPIKXSPGSNL-DFVQGABXSA-N
XLogP3.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.59
LogP ≤ 53.71
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-propylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide?
The IUPAC name of N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-propylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide (CID 10531631) is N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-propylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide.
What is the SMILES notation for N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-propylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide?
The canonical SMILES for N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-propylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide is CCC[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-propylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide?
The InChIKey is HEZHPIKXSPGSNL-DFVQGABXSA-N. The full InChI is InChI=1S/C31H40N2O2.HI/c1-2-20-33(23-24-12-6-4-3-5-7-13-24)21-18-25(19-22-33)32-31(34)30-26-14-8-10-16-28(26)35-29-17-11-9-15-27(29)30;/h8-12,14-17,25,30H,2-7,13,18-23H2,1H3;1H/b24-12+;.
What are the key properties of N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-propylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide?
N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-propylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide has a molecular weight of 600.59 g/mol, XLogP of 3.71, 6 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-propylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide is sourced from PubChem (CID 10531631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).