4-ethyl-1-methyl-1-oxido-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-ium-2-one;N-hexylformamide

C30H45N3O6 — CID 22473381

IUPAC4-ethyl-1-methyl-1-oxido-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-ium-2-one;N-hexylformamide
SMILESCCCCCCNC=O.CCN1CC[N+](C)([O-])C(=O)C1Cc1ccc(-c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C23H30N2O5.C7H15NO/c1-6-24-11-12-25(2,27)23(26)19(24)13-16-7-9-17(10-8-16)18-14-20(28-3)22(30-5)21(15-18)29-4;1-2-3-4-5-6-8-7-9/h7-10,14-15,19H,6,11-13H2,1-5H3;7H,2-6H2,1H3,(H,8,9)
InChIKeyYDRACTMUSUECDI-UHFFFAOYSA-N
MW543.71 g/mol
LogP4.41
Rot. Bonds13

About 4-ethyl-1-methyl-1-oxido-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-ium-2-one;N-hexylformamide

4-ethyl-1-methyl-1-oxido-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-ium-2-one;N-hexylformamide (PubChem CID 22473381) has the molecular formula C30H45N3O6 and a molecular weight of 543.71 g/mol. Its IUPAC name is 4-ethyl-1-methyl-1-oxido-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-ium-2-one;N-hexylformamide.

Molecular Properties

Compound Name4-ethyl-1-methyl-1-oxido-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-ium-2-one;N-hexylformamide
PubChem CID22473381
Molecular FormulaC30H45N3O6
Molecular Weight543.71 g/mol
Exact Mass543.33
IUPAC Name4-ethyl-1-methyl-1-oxido-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-ium-2-one;N-hexylformamide
SMILESCCCCCCNC=O.CCN1CC[N+](C)([O-])C(=O)C1Cc1ccc(-c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C23H30N2O5.C7H15NO/c1-6-24-11-12-25(2,27)23(26)19(24)13-16-7-9-17(10-8-16)18-14-20(28-3)22(30-5)21(15-18)29-4;1-2-3-4-5-6-8-7-9/h7-10,14-15,19H,6,11-13H2,1-5H3;7H,2-6H2,1H3,(H,8,9)
InChIKeyYDRACTMUSUECDI-UHFFFAOYSA-N
XLogP4.41
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.71
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-methyl-1-oxido-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-ium-2-one;N-hexylformamide?
The IUPAC name of 4-ethyl-1-methyl-1-oxido-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-ium-2-one;N-hexylformamide (CID 22473381) is 4-ethyl-1-methyl-1-oxido-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-ium-2-one;N-hexylformamide.
What is the SMILES notation for 4-ethyl-1-methyl-1-oxido-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-ium-2-one;N-hexylformamide?
The canonical SMILES for 4-ethyl-1-methyl-1-oxido-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-ium-2-one;N-hexylformamide is CCCCCCNC=O.CCN1CC[N+](C)([O-])C(=O)C1Cc1ccc(-c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of 4-ethyl-1-methyl-1-oxido-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-ium-2-one;N-hexylformamide?
The InChIKey is YDRACTMUSUECDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5.C7H15NO/c1-6-24-11-12-25(2,27)23(26)19(24)13-16-7-9-17(10-8-16)18-14-20(28-3)22(30-5)21(15-18)29-4;1-2-3-4-5-6-8-7-9/h7-10,14-15,19H,6,11-13H2,1-5H3;7H,2-6H2,1H3,(H,8,9).
What are the key properties of 4-ethyl-1-methyl-1-oxido-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-ium-2-one;N-hexylformamide?
4-ethyl-1-methyl-1-oxido-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-ium-2-one;N-hexylformamide has a molecular weight of 543.71 g/mol, XLogP of 4.41, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-methyl-1-oxido-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-ium-2-one;N-hexylformamide is sourced from PubChem (CID 22473381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).