2-N-benzyl-9-N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-2,9-dicarboxamide

C37H46N3O3+ — CID 23283060

IUPAC2-N-benzyl-9-N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-2,9-dicarboxamide
SMILESC[N+]1(CC2CCCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccc(C(=O)NCc4ccccc4)cc32)CC1
InChIInChI=1S/C37H45N3O3/c1-40(26-28-14-6-3-2-4-7-15-28)22-20-30(21-23-40)39-37(42)35-31-16-10-11-17-33(31)43-34-19-18-29(24-32(34)35)36(41)38-25-27-12-8-5-9-13-27/h5,8-13,16-19,24,28,30,35H,2-4,6-7,14-15,20-23,25-26H2,1H3,(H-,38,39,41,42)/p+1
InChIKeyKKOSDJOREJPMSC-UHFFFAOYSA-O
MW580.79 g/mol
LogP6.94
Rot. Bonds7

About 2-N-benzyl-9-N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-2,9-dicarboxamide

2-N-benzyl-9-N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-2,9-dicarboxamide (PubChem CID 23283060) has the molecular formula C37H46N3O3+ and a molecular weight of 580.79 g/mol. Its IUPAC name is 2-N-benzyl-9-N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-2,9-dicarboxamide.

Molecular Properties

Compound Name2-N-benzyl-9-N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-2,9-dicarboxamide
PubChem CID23283060
Molecular FormulaC37H46N3O3+
Molecular Weight580.79 g/mol
Exact Mass580.35
IUPAC Name2-N-benzyl-9-N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-2,9-dicarboxamide
SMILESC[N+]1(CC2CCCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccc(C(=O)NCc4ccccc4)cc32)CC1
InChIInChI=1S/C37H45N3O3/c1-40(26-28-14-6-3-2-4-7-15-28)22-20-30(21-23-40)39-37(42)35-31-16-10-11-17-33(31)43-34-19-18-29(24-32(34)35)36(41)38-25-27-12-8-5-9-13-27/h5,8-13,16-19,24,28,30,35H,2-4,6-7,14-15,20-23,25-26H2,1H3,(H-,38,39,41,42)/p+1
InChIKeyKKOSDJOREJPMSC-UHFFFAOYSA-O
XLogP6.94
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.79
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-N-benzyl-9-N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-2,9-dicarboxamide?
The IUPAC name of 2-N-benzyl-9-N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-2,9-dicarboxamide (CID 23283060) is 2-N-benzyl-9-N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-2,9-dicarboxamide.
What is the SMILES notation for 2-N-benzyl-9-N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-2,9-dicarboxamide?
The canonical SMILES for 2-N-benzyl-9-N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-2,9-dicarboxamide is C[N+]1(CC2CCCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccc(C(=O)NCc4ccccc4)cc32)CC1.
What is the InChIKey of 2-N-benzyl-9-N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-2,9-dicarboxamide?
The InChIKey is KKOSDJOREJPMSC-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H45N3O3/c1-40(26-28-14-6-3-2-4-7-15-28)22-20-30(21-23-40)39-37(42)35-31-16-10-11-17-33(31)43-34-19-18-29(24-32(34)35)36(41)38-25-27-12-8-5-9-13-27/h5,8-13,16-19,24,28,30,35H,2-4,6-7,14-15,20-23,25-26H2,1H3,(H-,38,39,41,42)/p+1.
What are the key properties of 2-N-benzyl-9-N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-2,9-dicarboxamide?
2-N-benzyl-9-N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-2,9-dicarboxamide has a molecular weight of 580.79 g/mol, XLogP of 6.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-9-N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-2,9-dicarboxamide is sourced from PubChem (CID 23283060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).