N'-[2-[4-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]piperazin-1-yl]ethyl]-N,N,N'-tridodecylethane-1,2-diamine

C82H165N5 — CID 129293430

IUPACN'-[2-[4-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]piperazin-1-yl]ethyl]-N,N,N'-tridodecylethane-1,2-diamine
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCCCCCC/C=C\CCCCCCCC)CCN1CCN(CCN(CCCCCCCCCCCC)CCN(CCCCCCCCCCCC)CCCCCCCCCCCC)CC1
InChIInChI=1S/C82H165N5/c1-6-11-16-21-26-31-36-38-40-42-44-46-51-55-60-65-70-84(71-66-61-56-52-47-45-43-41-39-37-32-27-22-17-12-7-2)74-77-86-79-81-87(82-80-86)78-76-85(72-67-62-57-50-35-30-25-20-15-10-5)75-73-83(68-63-58-53-48-33-28-23-18-13-8-3)69-64-59-54-49-34-29-24-19-14-9-4/h38-41H,6-37,42-82H2,1-5H3/b40-38-,41-39-
InChIKeyFCWDRGJJLSGGFW-IRGIMFCPSA-N
MW1221.26 g/mol
LogP25.35
Rot. Bonds74

About N'-[2-[4-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]piperazin-1-yl]ethyl]-N,N,N'-tridodecylethane-1,2-diamine

N'-[2-[4-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]piperazin-1-yl]ethyl]-N,N,N'-tridodecylethane-1,2-diamine (PubChem CID 129293430) has the molecular formula C82H165N5 and a molecular weight of 1221.26 g/mol. Its IUPAC name is N'-[2-[4-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]piperazin-1-yl]ethyl]-N,N,N'-tridodecylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-[4-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]piperazin-1-yl]ethyl]-N,N,N'-tridodecylethane-1,2-diamine
PubChem CID129293430
Molecular FormulaC82H165N5
Molecular Weight1221.26 g/mol
Exact Mass1220.31
IUPAC NameN'-[2-[4-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]piperazin-1-yl]ethyl]-N,N,N'-tridodecylethane-1,2-diamine
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCCCCCC/C=C\CCCCCCCC)CCN1CCN(CCN(CCCCCCCCCCCC)CCN(CCCCCCCCCCCC)CCCCCCCCCCCC)CC1
InChIInChI=1S/C82H165N5/c1-6-11-16-21-26-31-36-38-40-42-44-46-51-55-60-65-70-84(71-66-61-56-52-47-45-43-41-39-37-32-27-22-17-12-7-2)74-77-86-79-81-87(82-80-86)78-76-85(72-67-62-57-50-35-30-25-20-15-10-5)75-73-83(68-63-58-53-48-33-28-23-18-13-8-3)69-64-59-54-49-34-29-24-19-14-9-4/h38-41H,6-37,42-82H2,1-5H3/b40-38-,41-39-
InChIKeyFCWDRGJJLSGGFW-IRGIMFCPSA-N
XLogP25.35
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds74
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001221.26
LogP ≤ 525.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(E)-N-decyl-N-(2-pyrrolidin-1-ylethyl)hexadec-9-en-1-amine
CID 71498446
(Z)-N-decyl-N-(2-pyrrolidin-1-ylethyl)hexadec-9-en-1-amine
CID 71241105
(Z)-N,N-bis[(Z)-docos-13-enyl]docos-13-en-1-amine
CID 87119903
N-[2-[4-[2-[2-(azacycloundec-1-yl)ethyl-hexylamino]ethyl]piperazin-1-yl]ethyl]-N-undecyldodecan-1-amine
CID 170754923
N',N'-didodecyl-N-ethyl-N-[2-(4-propylpiperazin-1-yl)ethyl]ethane-1,2-diamine;dodecane;ethane;1-ethyl-2-hexylcyclopropane;(Z)-tridec-6-ene
CID 145405767
4-[4-[2-[bis[(Z)-dodec-6-enyl]amino]ethyl]piperazin-1-yl]-1-N,2-N,2-N-tridodecylbutane-1,2-diamine
CID 175869570
N'-(2-piperazin-1-ylethyl)-N,N'-di(tetradecyl)-N-tridecylethane-1,2-diamine
CID 171538757
N-dodecyl-N-(2-piperidin-1-ylethyl)dodecan-1-amine;methane
CID 159896552
N,N-dimethyl-N'-[(E)-octadec-9-enyl]-N'-octylethane-1,2-diamine
CID 71498362
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
2-[2-[di(nonyl)amino]ethyl-nonylamino]-1-[4-[2-[di(nonyl)amino]ethyl]piperazin-1-yl]ethanone
CID 137387941
2-(didodecylamino)-1-[4-[2-[2-(didodecylamino)ethyl-dodecylamino]ethyl]piperazin-1-yl]ethanone
CID 129286382

Frequently Asked Questions

What is the IUPAC name of N'-[2-[4-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]piperazin-1-yl]ethyl]-N,N,N'-tridodecylethane-1,2-diamine?
The IUPAC name of N'-[2-[4-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]piperazin-1-yl]ethyl]-N,N,N'-tridodecylethane-1,2-diamine (CID 129293430) is N'-[2-[4-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]piperazin-1-yl]ethyl]-N,N,N'-tridodecylethane-1,2-diamine.
What is the SMILES notation for N'-[2-[4-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]piperazin-1-yl]ethyl]-N,N,N'-tridodecylethane-1,2-diamine?
The canonical SMILES for N'-[2-[4-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]piperazin-1-yl]ethyl]-N,N,N'-tridodecylethane-1,2-diamine is CCCCCCCC/C=C\CCCCCCCCN(CCCCCCCC/C=C\CCCCCCCC)CCN1CCN(CCN(CCCCCCCCCCCC)CCN(CCCCCCCCCCCC)CCCCCCCCCCCC)CC1.
What is the InChIKey of N'-[2-[4-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]piperazin-1-yl]ethyl]-N,N,N'-tridodecylethane-1,2-diamine?
The InChIKey is FCWDRGJJLSGGFW-IRGIMFCPSA-N. The full InChI is InChI=1S/C82H165N5/c1-6-11-16-21-26-31-36-38-40-42-44-46-51-55-60-65-70-84(71-66-61-56-52-47-45-43-41-39-37-32-27-22-17-12-7-2)74-77-86-79-81-87(82-80-86)78-76-85(72-67-62-57-50-35-30-25-20-15-10-5)75-73-83(68-63-58-53-48-33-28-23-18-13-8-3)69-64-59-54-49-34-29-24-19-14-9-4/h38-41H,6-37,42-82H2,1-5H3/b40-38-,41-39-.
What are the key properties of N'-[2-[4-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]piperazin-1-yl]ethyl]-N,N,N'-tridodecylethane-1,2-diamine?
N'-[2-[4-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]piperazin-1-yl]ethyl]-N,N,N'-tridodecylethane-1,2-diamine has a molecular weight of 1221.26 g/mol, XLogP of 25.35, 74 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[4-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]piperazin-1-yl]ethyl]-N,N,N'-tridodecylethane-1,2-diamine is sourced from PubChem (CID 129293430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).