4-[2-[heptadeca-9,12-dienyl(octadeca-9,12-dienyl)amino]ethyl]-N,N,1-tris(octadeca-9,12-dienyl)piperazin-2-amine

C95H174N4 — CID 123283979

IUPAC4-[2-[heptadeca-9,12-dienyl(octadeca-9,12-dienyl)amino]ethyl]-N,N,1-tris(octadeca-9,12-dienyl)piperazin-2-amine
SMILESCCCCC=CCC=CCCCCCCCCN(CCCCCCCCC=CCC=CCCCCC)CCN1CCN(CCCCCCCCC=CCC=CCCCCC)C(N(CCCCCCCCC=CCC=CCCCCC)CCCCCCCCC=CCC=CCCCCC)C1
InChIInChI=1S/C95H174N4/c1-6-11-16-21-26-31-36-41-46-51-56-61-66-71-76-81-86-96(85-80-75-70-65-60-55-50-45-40-35-30-25-20-15-10-5)90-91-97-92-93-99(89-84-79-74-69-64-59-54-49-44-39-34-29-24-19-14-9-4)95(94-97)98(87-82-77-72-67-62-57-52-47-42-37-32-27-22-17-12-7-2)88-83-78-73-68-63-58-53-48-43-38-33-28-23-18-13-8-3/h25-34,40-49,95H,6-24,35-39,50-94H2,1-5H3
InChIKeyHUHQLWJIJMBBDJ-UHFFFAOYSA-N
MW1372.46 g/mol
LogP30.21
Rot. Bonds78

About 4-[2-[heptadeca-9,12-dienyl(octadeca-9,12-dienyl)amino]ethyl]-N,N,1-tris(octadeca-9,12-dienyl)piperazin-2-amine

4-[2-[heptadeca-9,12-dienyl(octadeca-9,12-dienyl)amino]ethyl]-N,N,1-tris(octadeca-9,12-dienyl)piperazin-2-amine (PubChem CID 123283979) has the molecular formula C95H174N4 and a molecular weight of 1372.46 g/mol. Its IUPAC name is 4-[2-[heptadeca-9,12-dienyl(octadeca-9,12-dienyl)amino]ethyl]-N,N,1-tris(octadeca-9,12-dienyl)piperazin-2-amine.

Molecular Properties

Compound Name4-[2-[heptadeca-9,12-dienyl(octadeca-9,12-dienyl)amino]ethyl]-N,N,1-tris(octadeca-9,12-dienyl)piperazin-2-amine
PubChem CID123283979
Molecular FormulaC95H174N4
Molecular Weight1372.46 g/mol
Exact Mass1371.37
IUPAC Name4-[2-[heptadeca-9,12-dienyl(octadeca-9,12-dienyl)amino]ethyl]-N,N,1-tris(octadeca-9,12-dienyl)piperazin-2-amine
SMILESCCCCC=CCC=CCCCCCCCCN(CCCCCCCCC=CCC=CCCCCC)CCN1CCN(CCCCCCCCC=CCC=CCCCCC)C(N(CCCCCCCCC=CCC=CCCCCC)CCCCCCCCC=CCC=CCCCCC)C1
InChIInChI=1S/C95H174N4/c1-6-11-16-21-26-31-36-41-46-51-56-61-66-71-76-81-86-96(85-80-75-70-65-60-55-50-45-40-35-30-25-20-15-10-5)90-91-97-92-93-99(89-84-79-74-69-64-59-54-49-44-39-34-29-24-19-14-9-4)95(94-97)98(87-82-77-72-67-62-57-52-47-42-37-32-27-22-17-12-7-2)88-83-78-73-68-63-58-53-48-43-38-33-28-23-18-13-8-3/h25-34,40-49,95H,6-24,35-39,50-94H2,1-5H3
InChIKeyHUHQLWJIJMBBDJ-UHFFFAOYSA-N
XLogP30.21
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds78
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001372.46
LogP ≤ 530.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,1-didodecyl-4-propyl-N-tridecylpiperazin-2-amine
CID 171640447
N'-[2-[4-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]piperazin-1-yl]ethyl]-N,N,N'-tridodecylethane-1,2-diamine
CID 129293430
(Z)-N-decyl-N-(2-pyrrolidin-1-ylethyl)hexadec-9-en-1-amine
CID 71241105
(E)-N-decyl-N-(2-pyrrolidin-1-ylethyl)hexadec-9-en-1-amine
CID 71498446
(9Z,12Z)-N-[(9Z,12Z)-heptadeca-9,12-dienyl]-N-propyloctadeca-9,12-dien-1-amine
CID 89212218
N-dodecyl-N-[2-(3-methyl-4-tetradecyl-1,4-diazepan-1-yl)ethyl]tridecan-1-amine
CID 166922625
(Z)-N,N-bis[(Z)-docos-13-enyl]docos-13-en-1-amine
CID 87119903
(9Z,12Z)-N-[2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine
CID 164813958
(9Z,12Z)-N-[(1-methylpiperidin-4-yl)methyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine
CID 166173098
[(9Z,12Z)-octadeca-9,12-dienyl] 3-[[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]-[2-(3,4,5-trimethylpiperazin-1-yl)ethyl]amino]propanoate
CID 164814196
2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl 3-(4-methylpiperazin-1-yl)propanoate
CID 163284814
2-[[(9Z,12Z)-octadeca-9,12-dienyl]-octylamino]ethanol
CID 155275750

Frequently Asked Questions

What is the IUPAC name of 4-[2-[heptadeca-9,12-dienyl(octadeca-9,12-dienyl)amino]ethyl]-N,N,1-tris(octadeca-9,12-dienyl)piperazin-2-amine?
The IUPAC name of 4-[2-[heptadeca-9,12-dienyl(octadeca-9,12-dienyl)amino]ethyl]-N,N,1-tris(octadeca-9,12-dienyl)piperazin-2-amine (CID 123283979) is 4-[2-[heptadeca-9,12-dienyl(octadeca-9,12-dienyl)amino]ethyl]-N,N,1-tris(octadeca-9,12-dienyl)piperazin-2-amine.
What is the SMILES notation for 4-[2-[heptadeca-9,12-dienyl(octadeca-9,12-dienyl)amino]ethyl]-N,N,1-tris(octadeca-9,12-dienyl)piperazin-2-amine?
The canonical SMILES for 4-[2-[heptadeca-9,12-dienyl(octadeca-9,12-dienyl)amino]ethyl]-N,N,1-tris(octadeca-9,12-dienyl)piperazin-2-amine is CCCCC=CCC=CCCCCCCCCN(CCCCCCCCC=CCC=CCCCCC)CCN1CCN(CCCCCCCCC=CCC=CCCCCC)C(N(CCCCCCCCC=CCC=CCCCCC)CCCCCCCCC=CCC=CCCCCC)C1.
What is the InChIKey of 4-[2-[heptadeca-9,12-dienyl(octadeca-9,12-dienyl)amino]ethyl]-N,N,1-tris(octadeca-9,12-dienyl)piperazin-2-amine?
The InChIKey is HUHQLWJIJMBBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H174N4/c1-6-11-16-21-26-31-36-41-46-51-56-61-66-71-76-81-86-96(85-80-75-70-65-60-55-50-45-40-35-30-25-20-15-10-5)90-91-97-92-93-99(89-84-79-74-69-64-59-54-49-44-39-34-29-24-19-14-9-4)95(94-97)98(87-82-77-72-67-62-57-52-47-42-37-32-27-22-17-12-7-2)88-83-78-73-68-63-58-53-48-43-38-33-28-23-18-13-8-3/h25-34,40-49,95H,6-24,35-39,50-94H2,1-5H3.
What are the key properties of 4-[2-[heptadeca-9,12-dienyl(octadeca-9,12-dienyl)amino]ethyl]-N,N,1-tris(octadeca-9,12-dienyl)piperazin-2-amine?
4-[2-[heptadeca-9,12-dienyl(octadeca-9,12-dienyl)amino]ethyl]-N,N,1-tris(octadeca-9,12-dienyl)piperazin-2-amine has a molecular weight of 1372.46 g/mol, XLogP of 30.21, 78 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[heptadeca-9,12-dienyl(octadeca-9,12-dienyl)amino]ethyl]-N,N,1-tris(octadeca-9,12-dienyl)piperazin-2-amine is sourced from PubChem (CID 123283979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).