heptyl-methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-octylazanium

C28H57N2O2+ — CID 87218612

IUPACheptyl-methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-octylazanium
SMILESCCCCCCCCN(C)C(=O)CC(=O)[N+](C)(CCCCCCC)CCCCCCCC
InChIInChI=1S/C28H57N2O2/c1-6-9-12-15-17-20-23-29(4)27(31)26-28(32)30(5,24-21-18-14-11-8-3)25-22-19-16-13-10-7-2/h6-26H2,1-5H3/q+1
InChIKeyWMAOOWBVPUBULT-UHFFFAOYSA-N
MW453.78 g/mol
LogP7.50
Rot. Bonds22

About heptyl-methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-octylazanium

heptyl-methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-octylazanium (PubChem CID 87218612) has the molecular formula C28H57N2O2+ and a molecular weight of 453.78 g/mol. Its IUPAC name is heptyl-methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-octylazanium.

Molecular Properties

Compound Nameheptyl-methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-octylazanium
PubChem CID87218612
Molecular FormulaC28H57N2O2+
Molecular Weight453.78 g/mol
Exact Mass453.44
IUPAC Nameheptyl-methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-octylazanium
SMILESCCCCCCCCN(C)C(=O)CC(=O)[N+](C)(CCCCCCC)CCCCCCCC
InChIInChI=1S/C28H57N2O2/c1-6-9-12-15-17-20-23-29(4)27(31)26-28(32)30(5,24-21-18-14-11-8-3)25-22-19-16-13-10-7-2/h6-26H2,1-5H3/q+1
InChIKeyWMAOOWBVPUBULT-UHFFFAOYSA-N
XLogP7.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.78
LogP ≤ 57.50
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 heptyl-methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-octylazanium?
The IUPAC name of heptyl-methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-octylazanium (CID 87218612) is heptyl-methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-octylazanium.
What is the SMILES notation for heptyl-methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-octylazanium?
The canonical SMILES for heptyl-methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-octylazanium is CCCCCCCCN(C)C(=O)CC(=O)[N+](C)(CCCCCCC)CCCCCCCC.
What is the InChIKey of heptyl-methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-octylazanium?
The InChIKey is WMAOOWBVPUBULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H57N2O2/c1-6-9-12-15-17-20-23-29(4)27(31)26-28(32)30(5,24-21-18-14-11-8-3)25-22-19-16-13-10-7-2/h6-26H2,1-5H3/q+1.
What are the key properties of heptyl-methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-octylazanium?
heptyl-methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-octylazanium has a molecular weight of 453.78 g/mol, XLogP of 7.50, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl-methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-octylazanium is sourced from PubChem (CID 87218612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).