methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-dioctylazanium

C29H59N2O2+ — CID 87218992

IUPACmethyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-dioctylazanium
SMILESCCCCCCCCN(C)C(=O)CC(=O)[N+](C)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C29H59N2O2/c1-6-9-12-15-18-21-24-30(4)28(32)27-29(33)31(5,25-22-19-16-13-10-7-2)26-23-20-17-14-11-8-3/h6-27H2,1-5H3/q+1
InChIKeyUFIWCSFZKZJGQH-UHFFFAOYSA-N
MW467.80 g/mol
LogP7.89
Rot. Bonds23

About methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-dioctylazanium

methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-dioctylazanium (PubChem CID 87218992) has the molecular formula C29H59N2O2+ and a molecular weight of 467.80 g/mol. Its IUPAC name is methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-dioctylazanium.

Molecular Properties

Compound Namemethyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-dioctylazanium
PubChem CID87218992
Molecular FormulaC29H59N2O2+
Molecular Weight467.80 g/mol
Exact Mass467.46
IUPAC Namemethyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-dioctylazanium
SMILESCCCCCCCCN(C)C(=O)CC(=O)[N+](C)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C29H59N2O2/c1-6-9-12-15-18-21-24-30(4)28(32)27-29(33)31(5,25-22-19-16-13-10-7-2)26-23-20-17-14-11-8-3/h6-27H2,1-5H3/q+1
InChIKeyUFIWCSFZKZJGQH-UHFFFAOYSA-N
XLogP7.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.80
LogP ≤ 57.89
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 methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-dioctylazanium?
The IUPAC name of methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-dioctylazanium (CID 87218992) is methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-dioctylazanium.
What is the SMILES notation for methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-dioctylazanium?
The canonical SMILES for methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-dioctylazanium is CCCCCCCCN(C)C(=O)CC(=O)[N+](C)(CCCCCCCC)CCCCCCCC.
What is the InChIKey of methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-dioctylazanium?
The InChIKey is UFIWCSFZKZJGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H59N2O2/c1-6-9-12-15-18-21-24-30(4)28(32)27-29(33)31(5,25-22-19-16-13-10-7-2)26-23-20-17-14-11-8-3/h6-27H2,1-5H3/q+1.
What are the key properties of methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-dioctylazanium?
methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-dioctylazanium has a molecular weight of 467.80 g/mol, XLogP of 7.89, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-dioctylazanium is sourced from PubChem (CID 87218992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).