3-[[2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-tetradec-9-enylamino]propyl decanoate

C64H125N5O4 — CID 156535870

IUPAC3-[[2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-tetradec-9-enylamino]propyl decanoate
SMILESCCCCC=CCCCCCCCCN(CCCOC(=O)CCCCCCCCC)CC(=O)N1CCN(C(=O)CN(CCCCCCCCC)CCN(CCCCCCCCC)CCCCCCCCC)CC1
InChIInChI=1S/C64H125N5O4/c1-6-11-16-21-26-27-28-29-30-35-40-44-50-66(52-46-59-73-64(72)47-41-36-31-22-17-12-7-2)60-62(70)68-55-57-69(58-56-68)63(71)61-67(51-45-39-34-25-20-15-10-5)54-53-65(48-42-37-32-23-18-13-8-3)49-43-38-33-24-19-14-9-4/h21,26H,6-20,22-25,27-61H2,1-5H3
InChIKeyFBDVZNPKHBUHIK-UHFFFAOYSA-N
MW1028.73 g/mol
LogP16.37
Rot. Bonds55

About 3-[[2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-tetradec-9-enylamino]propyl decanoate

3-[[2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-tetradec-9-enylamino]propyl decanoate (PubChem CID 156535870) has the molecular formula C64H125N5O4 and a molecular weight of 1028.73 g/mol. Its IUPAC name is 3-[[2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-tetradec-9-enylamino]propyl decanoate.

Molecular Properties

Compound Name3-[[2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-tetradec-9-enylamino]propyl decanoate
PubChem CID156535870
Molecular FormulaC64H125N5O4
Molecular Weight1028.73 g/mol
Exact Mass1027.97
IUPAC Name3-[[2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-tetradec-9-enylamino]propyl decanoate
SMILESCCCCC=CCCCCCCCCN(CCCOC(=O)CCCCCCCCC)CC(=O)N1CCN(C(=O)CN(CCCCCCCCC)CCN(CCCCCCCCC)CCCCCCCCC)CC1
InChIInChI=1S/C64H125N5O4/c1-6-11-16-21-26-27-28-29-30-35-40-44-50-66(52-46-59-73-64(72)47-41-36-31-22-17-12-7-2)60-62(70)68-55-57-69(58-56-68)63(71)61-67(51-45-39-34-25-20-15-10-5)54-53-65(48-42-37-32-23-18-13-8-3)49-43-38-33-24-19-14-9-4/h21,26H,6-20,22-25,27-61H2,1-5H3
InChIKeyFBDVZNPKHBUHIK-UHFFFAOYSA-N
XLogP16.37
TPSA76.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds55
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001028.73
LogP ≤ 516.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-tetradec-9-enylamino]propyl decanoate with MolForge

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Related Compounds

1-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-[6-[(Z)-hept-2-enoxy]hept-6-enyl-tetradecylamino]ethanone
CID 146260772
methyl 8-[2-[decyl(nonyl)amino]ethyl-[2-[4-[2-[di(nonyl)amino]acetyl]piperazin-1-yl]-2-oxoethyl]amino]octanoate
CID 146540801
pentyl 4-[decyl-[4-[4-[4-[decyl-(4-oxo-4-pentoxybutyl)amino]butanoyl]piperazin-1-yl]-4-oxobutyl]amino]butanoate
CID 142498838
[(E)-octadec-9-enyl] (Z)-tetradec-9-enoate
CID 91750325
tritriacontyl (Z)-tetradec-9-enoate
CID 166098560
octadecyl (E)-hexadec-11-enoate
CID 42607326
hentriacontyl (Z)-tetradec-9-enoate
CID 166098214
10-[2-hydroxyethyl-[10-[10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoyloxy]decyl]amino]decyl 10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate
CID 167224204
10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decyl 10-[2-hydroxyethyl-[10-[10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decoxy]-10-oxodecyl]amino]decanoate
CID 171586109
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-tetradec-9-enylamino]propyl decanoate?
The IUPAC name of 3-[[2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-tetradec-9-enylamino]propyl decanoate (CID 156535870) is 3-[[2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-tetradec-9-enylamino]propyl decanoate.
What is the SMILES notation for 3-[[2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-tetradec-9-enylamino]propyl decanoate?
The canonical SMILES for 3-[[2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-tetradec-9-enylamino]propyl decanoate is CCCCC=CCCCCCCCCN(CCCOC(=O)CCCCCCCCC)CC(=O)N1CCN(C(=O)CN(CCCCCCCCC)CCN(CCCCCCCCC)CCCCCCCCC)CC1.
What is the InChIKey of 3-[[2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-tetradec-9-enylamino]propyl decanoate?
The InChIKey is FBDVZNPKHBUHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H125N5O4/c1-6-11-16-21-26-27-28-29-30-35-40-44-50-66(52-46-59-73-64(72)47-41-36-31-22-17-12-7-2)60-62(70)68-55-57-69(58-56-68)63(71)61-67(51-45-39-34-25-20-15-10-5)54-53-65(48-42-37-32-23-18-13-8-3)49-43-38-33-24-19-14-9-4/h21,26H,6-20,22-25,27-61H2,1-5H3.
What are the key properties of 3-[[2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-tetradec-9-enylamino]propyl decanoate?
3-[[2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-tetradec-9-enylamino]propyl decanoate has a molecular weight of 1028.73 g/mol, XLogP of 16.37, 55 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-tetradec-9-enylamino]propyl decanoate is sourced from PubChem (CID 156535870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).