N'-[2-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]ethane-1,2-diamine;N'-[2-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(Z)-octadec-9-enyl]ethane-1,2-diamine

C176H344N10 — CID 158726899

IUPACN'-[2-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]ethane-1,2-diamine;N'-[2-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(Z)-octadec-9-enyl]ethane-1,2-diamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCC/C=C\C/C=C\CCCCC)CCN(CCCCCCCC/C=C\C/C=C\CCCCC)CCN1CCN(CCN(CCCCCCCCCCCC)CCCCCCCCCCCC)CC1.CCCCCCCC/C=C\CCCCCCCCN(CCCCCCCC/C=C\CCCCCCCC)CCN(CCCCCCCC/C=C\CCCCCCCC)CCN1CCN(CCN(CCCCCCCCCCCC)CCCCCCCCCCCC)CC1
InChIInChI=1S/C88H175N5.C88H169N5/c2*1-6-11-16-21-26-31-36-39-42-45-48-51-56-61-66-69-74-89(75-70-67-62-57-52-49-46-43-40-37-32-27-22-17-12-7-2)79-81-91(78-73-68-63-58-53-50-47-44-41-38-33-28-23-18-13-8-3)82-84-93-87-85-92(86-88-93)83-80-90(76-71-64-59-54-34-29-24-19-14-9-4)77-72-65-60-55-35-30-25-20-15-10-5/h39-44H,6-38,45-88H2,1-5H3;26-28,31-33,39-44H,6-25,29-30,34-38,45-88H2,1-5H3/b42-39-,43-40-,44-41-;31-26-,32-27-,33-28-,42-39-,43-40-,44-41-
InChIKeyIKPRKLFZTRWRHI-DPJLSXNMSA-N
MW2600.76 g/mol
LogP54.26
Rot. Bonds155

About N'-[2-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]ethane-1,2-diamine;N'-[2-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(Z)-octadec-9-enyl]ethane-1,2-diamine

N'-[2-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]ethane-1,2-diamine;N'-[2-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(Z)-octadec-9-enyl]ethane-1,2-diamine (PubChem CID 158726899) has the molecular formula C176H344N10 and a molecular weight of 2600.76 g/mol. Its IUPAC name is N'-[2-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]ethane-1,2-diamine;N'-[2-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(Z)-octadec-9-enyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]ethane-1,2-diamine;N'-[2-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(Z)-octadec-9-enyl]ethane-1,2-diamine
PubChem CID158726899
Molecular FormulaC176H344N10
Molecular Weight2600.76 g/mol
Exact Mass2598.72
IUPAC NameN'-[2-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]ethane-1,2-diamine;N'-[2-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(Z)-octadec-9-enyl]ethane-1,2-diamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCC/C=C\C/C=C\CCCCC)CCN(CCCCCCCC/C=C\C/C=C\CCCCC)CCN1CCN(CCN(CCCCCCCCCCCC)CCCCCCCCCCCC)CC1.CCCCCCCC/C=C\CCCCCCCCN(CCCCCCCC/C=C\CCCCCCCC)CCN(CCCCCCCC/C=C\CCCCCCCC)CCN1CCN(CCN(CCCCCCCCCCCC)CCCCCCCCCCCC)CC1
InChIInChI=1S/C88H175N5.C88H169N5/c2*1-6-11-16-21-26-31-36-39-42-45-48-51-56-61-66-69-74-89(75-70-67-62-57-52-49-46-43-40-37-32-27-22-17-12-7-2)79-81-91(78-73-68-63-58-53-50-47-44-41-38-33-28-23-18-13-8-3)82-84-93-87-85-92(86-88-93)83-80-90(76-71-64-59-54-34-29-24-19-14-9-4)77-72-65-60-55-35-30-25-20-15-10-5/h39-44H,6-38,45-88H2,1-5H3;26-28,31-33,39-44H,6-25,29-30,34-38,45-88H2,1-5H3/b42-39-,43-40-,44-41-;31-26-,32-27-,33-28-,42-39-,43-40-,44-41-
InChIKeyIKPRKLFZTRWRHI-DPJLSXNMSA-N
XLogP54.26
TPSA32.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds155
Heavy Atoms186
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002600.76
LogP ≤ 554.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N'-[2-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]ethane-1,2-diamine;N'-[2-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(Z)-octadec-9-enyl]ethane-1,2-diamine with MolForge

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Launch Full Analysis

Related Compounds

trimethyl-[3-[methyl-[2-[methyl-[(E)-octadec-9-enyl]-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(E)-octadec-9-enyl]azaniumyl]propyl]azanium
CID 9875623
1-methyl-4-[(E)-octadec-9-enyl]piperazine
CID 21399228
1-methyl-4-[(9E,12E)-octadeca-9,12-dienyl]piperazine
CID 21399240
1-ethyl-4-[(E)-octadec-9-enyl]piperazine
CID 21399242
1-Ethyl-4-octadec-9-enylpiperazine
CID 53685053
1-Methyl-4-octadeca-9,12-dienylpiperazine
CID 53904146
1-Methyl-4-octadec-9-enylpiperazine
CID 54409886
Trimethyl-[3-[methyl-octadec-9-enyl-[2-[octadec-9-enyl-[3-(trimethylazaniumyl)propyl]amino]ethyl]azaniumyl]propyl]azanium
CID 57734359
3-[ethyl(methyl)amino]propyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(Z)-octadec-9-enyl]azanium
CID 58785242
Trimethyl-[3-[methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-octadec-9-enylazaniumyl]propyl]azanium
CID 58785254
2-isocyanoethyl-[2-[2-isocyanoethyl-methyl-[(Z)-octadec-9-enyl]azaniumyl]ethyl]-methyl-[(Z)-octadec-9-enyl]azanium
CID 59117580
trimethyl-[3-[methyl-[2-[methyl-[(Z)-octadec-9-enyl]-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(Z)-octadec-9-enyl]azaniumyl]propyl]azanium
CID 59645535

Frequently Asked Questions

What is the IUPAC name of N'-[2-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]ethane-1,2-diamine;N'-[2-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(Z)-octadec-9-enyl]ethane-1,2-diamine?
The IUPAC name of N'-[2-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]ethane-1,2-diamine;N'-[2-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(Z)-octadec-9-enyl]ethane-1,2-diamine (CID 158726899) is N'-[2-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]ethane-1,2-diamine;N'-[2-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(Z)-octadec-9-enyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[2-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]ethane-1,2-diamine;N'-[2-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(Z)-octadec-9-enyl]ethane-1,2-diamine?
The canonical SMILES for N'-[2-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]ethane-1,2-diamine;N'-[2-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(Z)-octadec-9-enyl]ethane-1,2-diamine is CCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCC/C=C\C/C=C\CCCCC)CCN(CCCCCCCC/C=C\C/C=C\CCCCC)CCN1CCN(CCN(CCCCCCCCCCCC)CCCCCCCCCCCC)CC1.CCCCCCCC/C=C\CCCCCCCCN(CCCCCCCC/C=C\CCCCCCCC)CCN(CCCCCCCC/C=C\CCCCCCCC)CCN1CCN(CCN(CCCCCCCCCCCC)CCCCCCCCCCCC)CC1.
What is the InChIKey of N'-[2-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]ethane-1,2-diamine;N'-[2-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(Z)-octadec-9-enyl]ethane-1,2-diamine?
The InChIKey is IKPRKLFZTRWRHI-DPJLSXNMSA-N. The full InChI is InChI=1S/C88H175N5.C88H169N5/c2*1-6-11-16-21-26-31-36-39-42-45-48-51-56-61-66-69-74-89(75-70-67-62-57-52-49-46-43-40-37-32-27-22-17-12-7-2)79-81-91(78-73-68-63-58-53-50-47-44-41-38-33-28-23-18-13-8-3)82-84-93-87-85-92(86-88-93)83-80-90(76-71-64-59-54-34-29-24-19-14-9-4)77-72-65-60-55-35-30-25-20-15-10-5/h39-44H,6-38,45-88H2,1-5H3;26-28,31-33,39-44H,6-25,29-30,34-38,45-88H2,1-5H3/b42-39-,43-40-,44-41-;31-26-,32-27-,33-28-,42-39-,43-40-,44-41-.
What are the key properties of N'-[2-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]ethane-1,2-diamine;N'-[2-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(Z)-octadec-9-enyl]ethane-1,2-diamine?
N'-[2-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]ethane-1,2-diamine;N'-[2-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(Z)-octadec-9-enyl]ethane-1,2-diamine has a molecular weight of 2600.76 g/mol, XLogP of 54.26, 155 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]ethane-1,2-diamine;N'-[2-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(Z)-octadec-9-enyl]ethane-1,2-diamine is sourced from PubChem (CID 158726899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).