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

C29H39IN2O2 — CID 10769446

IUPACN-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide
SMILESC[N+]1(CC2CCCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1.[I-]
InChIInChI=1S/C29H38N2O2.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;/h7-10,13-16,22-23,28H,2-6,11-12,17-21H2,1H3;1H
InChIKeyJSDWDSQTMUEXRP-UHFFFAOYSA-N
MW574.55 g/mol
LogP3.01
Rot. Bonds4

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

N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide (PubChem CID 10769446) has the molecular formula C29H39IN2O2 and a molecular weight of 574.55 g/mol. Its IUPAC name is N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide.

Molecular Properties

Compound NameN-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide
PubChem CID10769446
Molecular FormulaC29H39IN2O2
Molecular Weight574.55 g/mol
Exact Mass574.21
IUPAC NameN-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide
SMILESC[N+]1(CC2CCCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1.[I-]
InChIInChI=1S/C29H38N2O2.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;/h7-10,13-16,22-23,28H,2-6,11-12,17-21H2,1H3;1H
InChIKeyJSDWDSQTMUEXRP-UHFFFAOYSA-N
XLogP3.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.55
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide?
The IUPAC name of N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide (CID 10769446) is N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide.
What is the SMILES notation for N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide?
The canonical SMILES for N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide is C[N+]1(CC2CCCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1.[I-].
What is the InChIKey of N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide?
The InChIKey is JSDWDSQTMUEXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O2.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;/h7-10,13-16,22-23,28H,2-6,11-12,17-21H2,1H3;1H.
What are the key properties of N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide?
N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide has a molecular weight of 574.55 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide is sourced from PubChem (CID 10769446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).