butyl-[3-[butyl(methyl)amino]-3-oxopropanoyl]-dodecyl-methylazanium

C25H51N2O2+ — CID 87178519

IUPACbutyl-[3-[butyl(methyl)amino]-3-oxopropanoyl]-dodecyl-methylazanium
SMILESCCCCCCCCCCCC[N+](C)(CCCC)C(=O)CC(=O)N(C)CCCC
InChIInChI=1S/C25H51N2O2/c1-6-9-12-13-14-15-16-17-18-19-22-27(5,21-11-8-3)25(29)23-24(28)26(4)20-10-7-2/h6-23H2,1-5H3/q+1
InChIKeyOWTHZJHTKDLBDS-UHFFFAOYSA-N
MW411.70 g/mol
LogP6.33
Rot. Bonds19

About butyl-[3-[butyl(methyl)amino]-3-oxopropanoyl]-dodecyl-methylazanium

butyl-[3-[butyl(methyl)amino]-3-oxopropanoyl]-dodecyl-methylazanium (PubChem CID 87178519) has the molecular formula C25H51N2O2+ and a molecular weight of 411.70 g/mol. Its IUPAC name is butyl-[3-[butyl(methyl)amino]-3-oxopropanoyl]-dodecyl-methylazanium.

Molecular Properties

Compound Namebutyl-[3-[butyl(methyl)amino]-3-oxopropanoyl]-dodecyl-methylazanium
PubChem CID87178519
Molecular FormulaC25H51N2O2+
Molecular Weight411.70 g/mol
Exact Mass411.39
IUPAC Namebutyl-[3-[butyl(methyl)amino]-3-oxopropanoyl]-dodecyl-methylazanium
SMILESCCCCCCCCCCCC[N+](C)(CCCC)C(=O)CC(=O)N(C)CCCC
InChIInChI=1S/C25H51N2O2/c1-6-9-12-13-14-15-16-17-18-19-22-27(5,21-11-8-3)25(29)23-24(28)26(4)20-10-7-2/h6-23H2,1-5H3/q+1
InChIKeyOWTHZJHTKDLBDS-UHFFFAOYSA-N
XLogP6.33
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.70
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl-[3-[butyl(methyl)amino]-3-oxopropanoyl]-dodecyl-methylazanium?
The IUPAC name of butyl-[3-[butyl(methyl)amino]-3-oxopropanoyl]-dodecyl-methylazanium (CID 87178519) is butyl-[3-[butyl(methyl)amino]-3-oxopropanoyl]-dodecyl-methylazanium.
What is the SMILES notation for butyl-[3-[butyl(methyl)amino]-3-oxopropanoyl]-dodecyl-methylazanium?
The canonical SMILES for butyl-[3-[butyl(methyl)amino]-3-oxopropanoyl]-dodecyl-methylazanium is CCCCCCCCCCCC[N+](C)(CCCC)C(=O)CC(=O)N(C)CCCC.
What is the InChIKey of butyl-[3-[butyl(methyl)amino]-3-oxopropanoyl]-dodecyl-methylazanium?
The InChIKey is OWTHZJHTKDLBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H51N2O2/c1-6-9-12-13-14-15-16-17-18-19-22-27(5,21-11-8-3)25(29)23-24(28)26(4)20-10-7-2/h6-23H2,1-5H3/q+1.
What are the key properties of butyl-[3-[butyl(methyl)amino]-3-oxopropanoyl]-dodecyl-methylazanium?
butyl-[3-[butyl(methyl)amino]-3-oxopropanoyl]-dodecyl-methylazanium has a molecular weight of 411.70 g/mol, XLogP of 6.33, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[3-[butyl(methyl)amino]-3-oxopropanoyl]-dodecyl-methylazanium is sourced from PubChem (CID 87178519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).