N-[2-[1-[2-[dimethyl(oxido)azaniumyl]ethyl]indol-3-yl]ethyl]-3-methyl-N-(3-methylbutyl)butan-1-amine oxide

C24H41N3O2 — CID 53493866

IUPACN-[2-[1-[2-[dimethyl(oxido)azaniumyl]ethyl]indol-3-yl]ethyl]-3-methyl-N-(3-methylbutyl)butan-1-amine oxide
SMILESCC(C)CC[N+]([O-])(CCc1cn(CC[N+](C)(C)[O-])c2ccccc12)CCC(C)C
InChIInChI=1S/C24H41N3O2/c1-20(2)11-15-27(29,16-12-21(3)4)17-13-22-19-25(14-18-26(5,6)28)24-10-8-7-9-23(22)24/h7-10,19-21H,11-18H2,1-6H3
InChIKeyFRQMATFNOLGXPM-UHFFFAOYSA-N
MW403.61 g/mol
LogP5.16
Rot. Bonds12

About N-[2-[1-[2-[dimethyl(oxido)azaniumyl]ethyl]indol-3-yl]ethyl]-3-methyl-N-(3-methylbutyl)butan-1-amine oxide

N-[2-[1-[2-[dimethyl(oxido)azaniumyl]ethyl]indol-3-yl]ethyl]-3-methyl-N-(3-methylbutyl)butan-1-amine oxide (PubChem CID 53493866) has the molecular formula C24H41N3O2 and a molecular weight of 403.61 g/mol. Its IUPAC name is N-[2-[1-[2-[dimethyl(oxido)azaniumyl]ethyl]indol-3-yl]ethyl]-3-methyl-N-(3-methylbutyl)butan-1-amine oxide.

Molecular Properties

Compound NameN-[2-[1-[2-[dimethyl(oxido)azaniumyl]ethyl]indol-3-yl]ethyl]-3-methyl-N-(3-methylbutyl)butan-1-amine oxide
PubChem CID53493866
Molecular FormulaC24H41N3O2
Molecular Weight403.61 g/mol
Exact Mass403.32
IUPAC NameN-[2-[1-[2-[dimethyl(oxido)azaniumyl]ethyl]indol-3-yl]ethyl]-3-methyl-N-(3-methylbutyl)butan-1-amine oxide
SMILESCC(C)CC[N+]([O-])(CCc1cn(CC[N+](C)(C)[O-])c2ccccc12)CCC(C)C
InChIInChI=1S/C24H41N3O2/c1-20(2)11-15-27(29,16-12-21(3)4)17-13-22-19-25(14-18-26(5,6)28)24-10-8-7-9-23(22)24/h7-10,19-21H,11-18H2,1-6H3
InChIKeyFRQMATFNOLGXPM-UHFFFAOYSA-N
XLogP5.16
TPSA51.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', '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-[2-[1-[2-[dimethyl(oxido)azaniumyl]ethyl]indol-3-yl]ethyl]-3-methyl-N-(3-methylbutyl)butan-1-amine oxide?
The IUPAC name of N-[2-[1-[2-[dimethyl(oxido)azaniumyl]ethyl]indol-3-yl]ethyl]-3-methyl-N-(3-methylbutyl)butan-1-amine oxide (CID 53493866) is N-[2-[1-[2-[dimethyl(oxido)azaniumyl]ethyl]indol-3-yl]ethyl]-3-methyl-N-(3-methylbutyl)butan-1-amine oxide.
What is the SMILES notation for N-[2-[1-[2-[dimethyl(oxido)azaniumyl]ethyl]indol-3-yl]ethyl]-3-methyl-N-(3-methylbutyl)butan-1-amine oxide?
The canonical SMILES for N-[2-[1-[2-[dimethyl(oxido)azaniumyl]ethyl]indol-3-yl]ethyl]-3-methyl-N-(3-methylbutyl)butan-1-amine oxide is CC(C)CC[N+]([O-])(CCc1cn(CC[N+](C)(C)[O-])c2ccccc12)CCC(C)C.
What is the InChIKey of N-[2-[1-[2-[dimethyl(oxido)azaniumyl]ethyl]indol-3-yl]ethyl]-3-methyl-N-(3-methylbutyl)butan-1-amine oxide?
The InChIKey is FRQMATFNOLGXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N3O2/c1-20(2)11-15-27(29,16-12-21(3)4)17-13-22-19-25(14-18-26(5,6)28)24-10-8-7-9-23(22)24/h7-10,19-21H,11-18H2,1-6H3.
What are the key properties of N-[2-[1-[2-[dimethyl(oxido)azaniumyl]ethyl]indol-3-yl]ethyl]-3-methyl-N-(3-methylbutyl)butan-1-amine oxide?
N-[2-[1-[2-[dimethyl(oxido)azaniumyl]ethyl]indol-3-yl]ethyl]-3-methyl-N-(3-methylbutyl)butan-1-amine oxide has a molecular weight of 403.61 g/mol, XLogP of 5.16, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[2-[dimethyl(oxido)azaniumyl]ethyl]indol-3-yl]ethyl]-3-methyl-N-(3-methylbutyl)butan-1-amine oxide is sourced from PubChem (CID 53493866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).