1-[16-(1,4-diethylpiperazin-1-ium-1-yl)hexadecyl]-1,4-diethylpiperazin-1-ium dibromide

C32H68Br2N4 — CID 156599401

IUPAC1-[16-(1,4-diethylpiperazin-1-ium-1-yl)hexadecyl]-1,4-diethylpiperazin-1-ium dibromide
SMILESCCN1CC[N+](CC)(CCCCCCCCCCCCCCCC[N+]2(CC)CCN(CC)CC2)CC1.[Br-].[Br-]
InChIInChI=1S/C32H68N4.2BrH/c1-5-33-23-29-35(7-3,30-24-33)27-21-19-17-15-13-11-9-10-12-14-16-18-20-22-28-36(8-4)31-25-34(6-2)26-32-36;;/h5-32H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyBZNNWTTZENPDTI-UHFFFAOYSA-L
MW668.73 g/mol
LogP0.80
Rot. Bonds21

About 1-[16-(1,4-diethylpiperazin-1-ium-1-yl)hexadecyl]-1,4-diethylpiperazin-1-ium dibromide

1-[16-(1,4-diethylpiperazin-1-ium-1-yl)hexadecyl]-1,4-diethylpiperazin-1-ium dibromide (PubChem CID 156599401) has the molecular formula C32H68Br2N4 and a molecular weight of 668.73 g/mol. Its IUPAC name is 1-[16-(1,4-diethylpiperazin-1-ium-1-yl)hexadecyl]-1,4-diethylpiperazin-1-ium dibromide.

Molecular Properties

Compound Name1-[16-(1,4-diethylpiperazin-1-ium-1-yl)hexadecyl]-1,4-diethylpiperazin-1-ium dibromide
PubChem CID156599401
Molecular FormulaC32H68Br2N4
Molecular Weight668.73 g/mol
Exact Mass666.38
IUPAC Name1-[16-(1,4-diethylpiperazin-1-ium-1-yl)hexadecyl]-1,4-diethylpiperazin-1-ium dibromide
SMILESCCN1CC[N+](CC)(CCCCCCCCCCCCCCCC[N+]2(CC)CCN(CC)CC2)CC1.[Br-].[Br-]
InChIInChI=1S/C32H68N4.2BrH/c1-5-33-23-29-35(7-3,30-24-33)27-21-19-17-15-13-11-9-10-12-14-16-18-20-22-28-36(8-4)31-25-34(6-2)26-32-36;;/h5-32H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyBZNNWTTZENPDTI-UHFFFAOYSA-L
XLogP0.80
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.73
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-[16-(1,4-diethylpiperazin-1-ium-1-yl)hexadecyl]-1,4-diethylpiperazin-1-ium dibromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-1-undecylpyrrolidin-1-ium chloride
CID 171571216
1,4,7,10,13,16-hexaethyl-1,4,7,10,13,16-hexazacyclooctadecane
CID 66730221
1,1-diethylpyrrolidin-1-ium;1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium;1-ethyl-1-[5-(1-methylpiperidin-1-ium-1-yl)pentyl]piperidin-1-ium
CID 158691923
4-(2-chloroethyl)-1,1-diethylpiperazin-1-ium
CID 21254476
1,1-didecylaziridin-1-ium
CID 87392693
4-N-[2-[4-[3-(4-aminophenyl)propyl]-4-ethylpiperazin-4-ium-1-yl]ethyl]benzene-1,4-diamine
CID 159962051
N-ethyl-5-(1-ethylpyrrolidin-1-ium-1-yl)-N-methylpentan-1-amine
CID 143436477
1,4-diethylpiperazine;sulfane
CID 177062456
1-ethyl-1-hexylpyrrolidin-1-ium acetate
CID 171570231
4-benzyl-1,1-diethylpiperazin-1-ium bromide
CID 139730663
1-decyl-1-ethylpiperidin-1-ium acetate
CID 171571443
1,6-diethyl-1,6-diazecane
CID 172611513

Frequently Asked Questions

What is the IUPAC name of 1-[16-(1,4-diethylpiperazin-1-ium-1-yl)hexadecyl]-1,4-diethylpiperazin-1-ium dibromide?
The IUPAC name of 1-[16-(1,4-diethylpiperazin-1-ium-1-yl)hexadecyl]-1,4-diethylpiperazin-1-ium dibromide (CID 156599401) is 1-[16-(1,4-diethylpiperazin-1-ium-1-yl)hexadecyl]-1,4-diethylpiperazin-1-ium dibromide.
What is the SMILES notation for 1-[16-(1,4-diethylpiperazin-1-ium-1-yl)hexadecyl]-1,4-diethylpiperazin-1-ium dibromide?
The canonical SMILES for 1-[16-(1,4-diethylpiperazin-1-ium-1-yl)hexadecyl]-1,4-diethylpiperazin-1-ium dibromide is CCN1CC[N+](CC)(CCCCCCCCCCCCCCCC[N+]2(CC)CCN(CC)CC2)CC1.[Br-].[Br-].
What is the InChIKey of 1-[16-(1,4-diethylpiperazin-1-ium-1-yl)hexadecyl]-1,4-diethylpiperazin-1-ium dibromide?
The InChIKey is BZNNWTTZENPDTI-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H68N4.2BrH/c1-5-33-23-29-35(7-3,30-24-33)27-21-19-17-15-13-11-9-10-12-14-16-18-20-22-28-36(8-4)31-25-34(6-2)26-32-36;;/h5-32H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 1-[16-(1,4-diethylpiperazin-1-ium-1-yl)hexadecyl]-1,4-diethylpiperazin-1-ium dibromide?
1-[16-(1,4-diethylpiperazin-1-ium-1-yl)hexadecyl]-1,4-diethylpiperazin-1-ium dibromide has a molecular weight of 668.73 g/mol, XLogP of 0.80, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[16-(1,4-diethylpiperazin-1-ium-1-yl)hexadecyl]-1,4-diethylpiperazin-1-ium dibromide is sourced from PubChem (CID 156599401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).