(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone

C31H38N4O2 — CID 3008929

IUPAC(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C31H38N4O2/c1-24-14-21-34(37)25(2)29(24)30(36)32-22-17-31(3,18-23-32)33-19-15-28(16-20-33)35(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-14,21,28H,15-20,22-23H2,1-3H3
InChIKeyKFDHCUNXEPNTLZ-UHFFFAOYSA-N
MW498.67 g/mol
LogP5.23
Rot. Bonds5

About (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone

(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone (PubChem CID 3008929) has the molecular formula C31H38N4O2 and a molecular weight of 498.67 g/mol. Its IUPAC name is (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone
PubChem CID3008929
Molecular FormulaC31H38N4O2
Molecular Weight498.67 g/mol
Exact Mass498.30
IUPAC Name(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C31H38N4O2/c1-24-14-21-34(37)25(2)29(24)30(36)32-22-17-31(3,18-23-32)33-19-15-28(16-20-33)35(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-14,21,28H,15-20,22-23H2,1-3H3
InChIKeyKFDHCUNXEPNTLZ-UHFFFAOYSA-N
XLogP5.23
TPSA53.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone (CID 3008929) is (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone is Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1.
What is the InChIKey of (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is KFDHCUNXEPNTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O2/c1-24-14-21-34(37)25(2)29(24)30(36)32-22-17-31(3,18-23-32)33-19-15-28(16-20-33)35(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-14,21,28H,15-20,22-23H2,1-3H3.
What are the key properties of (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 498.67 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 3008929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).