N,N-dioctyl-2-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)acetamide

C25H53N3O+2 — CID 20686727

IUPACN,N-dioctyl-2-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)acetamide
SMILESCCCCCCCCN(CCCCCCCC)C(=O)C[N+]1(C)CC[N+](C)(C)CC1
InChIInChI=1S/C25H53N3O/c1-6-8-10-12-14-16-18-26(19-17-15-13-11-9-7-2)25(29)24-28(5)22-20-27(3,4)21-23-28/h6-24H2,1-5H3/q+2
InChIKeyNDGVVWQOFZLKMX-UHFFFAOYSA-N
MW411.72 g/mol
LogP5.07
Rot. Bonds16

About N,N-dioctyl-2-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)acetamide

N,N-dioctyl-2-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)acetamide (PubChem CID 20686727) has the molecular formula C25H53N3O+2 and a molecular weight of 411.72 g/mol. Its IUPAC name is N,N-dioctyl-2-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)acetamide.

Molecular Properties

Compound NameN,N-dioctyl-2-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)acetamide
PubChem CID20686727
Molecular FormulaC25H53N3O+2
Molecular Weight411.72 g/mol
Exact Mass411.42
IUPAC NameN,N-dioctyl-2-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)acetamide
SMILESCCCCCCCCN(CCCCCCCC)C(=O)C[N+]1(C)CC[N+](C)(C)CC1
InChIInChI=1S/C25H53N3O/c1-6-8-10-12-14-16-18-26(19-17-15-13-11-9-7-2)25(29)24-28(5)22-20-27(3,4)21-23-28/h6-24H2,1-5H3/q+2
InChIKeyNDGVVWQOFZLKMX-UHFFFAOYSA-N
XLogP5.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.72
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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,N-dioctyl-2-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)acetamide?
The IUPAC name of N,N-dioctyl-2-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)acetamide (CID 20686727) is N,N-dioctyl-2-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)acetamide.
What is the SMILES notation for N,N-dioctyl-2-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)acetamide?
The canonical SMILES for N,N-dioctyl-2-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)acetamide is CCCCCCCCN(CCCCCCCC)C(=O)C[N+]1(C)CC[N+](C)(C)CC1.
What is the InChIKey of N,N-dioctyl-2-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)acetamide?
The InChIKey is NDGVVWQOFZLKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H53N3O/c1-6-8-10-12-14-16-18-26(19-17-15-13-11-9-7-2)25(29)24-28(5)22-20-27(3,4)21-23-28/h6-24H2,1-5H3/q+2.
What are the key properties of N,N-dioctyl-2-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)acetamide?
N,N-dioctyl-2-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)acetamide has a molecular weight of 411.72 g/mol, XLogP of 5.07, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dioctyl-2-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)acetamide is sourced from PubChem (CID 20686727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).