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

C29H39N2O2+ — CID 10769447

IUPACN-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide
SMILESC[N+]1(CC2CCCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C29H38N2O2/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/p+1
InChIKeyXRGRFIJPNWJGGI-UHFFFAOYSA-O
MW447.64 g/mol
LogP6.01
Rot. Bonds4

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

N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide (PubChem CID 10769447) has the molecular formula C29H39N2O2+ and a molecular weight of 447.64 g/mol. Its IUPAC name is N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide
PubChem CID10769447
Molecular FormulaC29H39N2O2+
Molecular Weight447.64 g/mol
Exact Mass447.30
IUPAC NameN-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide
SMILESC[N+]1(CC2CCCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C29H38N2O2/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/p+1
InChIKeyXRGRFIJPNWJGGI-UHFFFAOYSA-O
XLogP6.01
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 ≤ 56.01
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-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide?
The IUPAC name of N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide (CID 10769447) is N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide?
The canonical SMILES for N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide is C[N+]1(CC2CCCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1.
What is the InChIKey of N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide?
The InChIKey is XRGRFIJPNWJGGI-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H38N2O2/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/p+1.
What are the key properties of N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide?
N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide has a molecular weight of 447.64 g/mol, XLogP of 6.01, 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 is sourced from PubChem (CID 10769447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).