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

C27H55N2O2+ — CID 88536228

IUPAChexyl-methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-octylazanium
SMILESCCCCCCCCN(C)C(=O)CC(=O)[N+](C)(CCCCCC)CCCCCCCC
InChIInChI=1S/C27H55N2O2/c1-6-9-12-15-17-19-22-28(4)26(30)25-27(31)29(5,23-20-14-11-8-3)24-21-18-16-13-10-7-2/h6-25H2,1-5H3/q+1
InChIKeyFUZQFDLJULZTAT-UHFFFAOYSA-N
MW439.75 g/mol
LogP7.11
Rot. Bonds21

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

hexyl-methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-octylazanium (PubChem CID 88536228) has the molecular formula C27H55N2O2+ and a molecular weight of 439.75 g/mol. Its IUPAC name is hexyl-methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-octylazanium.

Molecular Properties

Compound Namehexyl-methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-octylazanium
PubChem CID88536228
Molecular FormulaC27H55N2O2+
Molecular Weight439.75 g/mol
Exact Mass439.43
IUPAC Namehexyl-methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-octylazanium
SMILESCCCCCCCCN(C)C(=O)CC(=O)[N+](C)(CCCCCC)CCCCCCCC
InChIInChI=1S/C27H55N2O2/c1-6-9-12-15-17-19-22-28(4)26(30)25-27(31)29(5,23-20-14-11-8-3)24-21-18-16-13-10-7-2/h6-25H2,1-5H3/q+1
InChIKeyFUZQFDLJULZTAT-UHFFFAOYSA-N
XLogP7.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.75
LogP ≤ 57.11
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 hexyl-methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-octylazanium?
The IUPAC name of hexyl-methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-octylazanium (CID 88536228) is hexyl-methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-octylazanium.
What is the SMILES notation for hexyl-methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-octylazanium?
The canonical SMILES for hexyl-methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-octylazanium is CCCCCCCCN(C)C(=O)CC(=O)[N+](C)(CCCCCC)CCCCCCCC.
What is the InChIKey of hexyl-methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-octylazanium?
The InChIKey is FUZQFDLJULZTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55N2O2/c1-6-9-12-15-17-19-22-28(4)26(30)25-27(31)29(5,23-20-14-11-8-3)24-21-18-16-13-10-7-2/h6-25H2,1-5H3/q+1.
What are the key properties of hexyl-methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-octylazanium?
hexyl-methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-octylazanium has a molecular weight of 439.75 g/mol, XLogP of 7.11, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl-methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-octylazanium is sourced from PubChem (CID 88536228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).