2-[2-[4-[2-[2-(didodecylamino)ethyl-dodecylamino]ethyl]piperazin-1-yl]ethyl-dodecylamino]dodecanoic acid

C70H143N5O2 — CID 175887141

IUPAC2-[2-[4-[2-[2-(didodecylamino)ethyl-dodecylamino]ethyl]piperazin-1-yl]ethyl-dodecylamino]dodecanoic acid
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)CCN(CCCCCCCCCCCC)CCN1CCN(CCN(CCCCCCCCCCCC)C(CCCCCCCCCC)C(=O)O)CC1
InChIInChI=1S/C70H143N5O2/c1-6-11-16-21-26-31-35-40-45-50-55-71(56-51-46-41-36-32-27-22-17-12-7-2)59-60-72(57-52-47-42-37-33-28-23-18-13-8-3)61-62-73-63-65-74(66-64-73)67-68-75(58-53-48-43-38-34-29-24-19-14-9-4)69(70(76)77)54-49-44-39-30-25-20-15-10-5/h69H,6-68H2,1-5H3,(H,76,77)
InChIKeyXDMIFYCVQHTURO-UHFFFAOYSA-N
MW1086.95 g/mol
LogP20.18
Rot. Bonds64

About 2-[2-[4-[2-[2-(didodecylamino)ethyl-dodecylamino]ethyl]piperazin-1-yl]ethyl-dodecylamino]dodecanoic acid

2-[2-[4-[2-[2-(didodecylamino)ethyl-dodecylamino]ethyl]piperazin-1-yl]ethyl-dodecylamino]dodecanoic acid (PubChem CID 175887141) has the molecular formula C70H143N5O2 and a molecular weight of 1086.95 g/mol. Its IUPAC name is 2-[2-[4-[2-[2-(didodecylamino)ethyl-dodecylamino]ethyl]piperazin-1-yl]ethyl-dodecylamino]dodecanoic acid.

Molecular Properties

Compound Name2-[2-[4-[2-[2-(didodecylamino)ethyl-dodecylamino]ethyl]piperazin-1-yl]ethyl-dodecylamino]dodecanoic acid
PubChem CID175887141
Molecular FormulaC70H143N5O2
Molecular Weight1086.95 g/mol
Exact Mass1086.12
IUPAC Name2-[2-[4-[2-[2-(didodecylamino)ethyl-dodecylamino]ethyl]piperazin-1-yl]ethyl-dodecylamino]dodecanoic acid
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)CCN(CCCCCCCCCCCC)CCN1CCN(CCN(CCCCCCCCCCCC)C(CCCCCCCCCC)C(=O)O)CC1
InChIInChI=1S/C70H143N5O2/c1-6-11-16-21-26-31-35-40-45-50-55-71(56-51-46-41-36-32-27-22-17-12-7-2)59-60-72(57-52-47-42-37-33-28-23-18-13-8-3)61-62-73-63-65-74(66-64-73)67-68-75(58-53-48-43-38-34-29-24-19-14-9-4)69(70(76)77)54-49-44-39-30-25-20-15-10-5/h69H,6-68H2,1-5H3,(H,76,77)
InChIKeyXDMIFYCVQHTURO-UHFFFAOYSA-N
XLogP20.18
TPSA53.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds64
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001086.95
LogP ≤ 520.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-[2-[2-[bis[4-(2-hexyldecanoyloxy)butyl]amino]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]butyl 2-hexyldecanoate
CID 176836294
2-(didecylamino)pentanoic acid
CID 101314079
2-[di(tridecyl)amino]pentanoic acid
CID 101314139
2-(diethylamino)-6-[dodecyl(ethyl)amino]hexanoic acid
CID 155231128
4-[2-[4-[2-[bis[4-(2-octyldodecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-octyldodecanoyloxy)butyl]amino]butyl 2-octyldodecanoate
CID 176836303
2-[2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-3-yl]ethyl-tetradecylamino]dodecanoic acid
CID 175887045
(2S)-6-amino-2-(dipentylamino)hexanoic acid
CID 57295047
2-[2-(didodecylamino)ethyl-dodecylamino]-1-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]ethanone
CID 129293464
2-(didodecylamino)-1-[4-[2-[2-(didodecylamino)ethyl-dodecylamino]ethyl]piperazin-1-yl]ethanone
CID 129286382
2-[2-[di(nonyl)amino]ethyl-nonylamino]-1-[4-[2-[di(nonyl)amino]ethyl]piperazin-1-yl]ethanone
CID 137387941
3-[hexyl(2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 82329905
2-[2-carboxyethyl(hexyl)amino]pentanoic acid
CID 82328380

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-[2-(didodecylamino)ethyl-dodecylamino]ethyl]piperazin-1-yl]ethyl-dodecylamino]dodecanoic acid?
The IUPAC name of 2-[2-[4-[2-[2-(didodecylamino)ethyl-dodecylamino]ethyl]piperazin-1-yl]ethyl-dodecylamino]dodecanoic acid (CID 175887141) is 2-[2-[4-[2-[2-(didodecylamino)ethyl-dodecylamino]ethyl]piperazin-1-yl]ethyl-dodecylamino]dodecanoic acid.
What is the SMILES notation for 2-[2-[4-[2-[2-(didodecylamino)ethyl-dodecylamino]ethyl]piperazin-1-yl]ethyl-dodecylamino]dodecanoic acid?
The canonical SMILES for 2-[2-[4-[2-[2-(didodecylamino)ethyl-dodecylamino]ethyl]piperazin-1-yl]ethyl-dodecylamino]dodecanoic acid is CCCCCCCCCCCCN(CCCCCCCCCCCC)CCN(CCCCCCCCCCCC)CCN1CCN(CCN(CCCCCCCCCCCC)C(CCCCCCCCCC)C(=O)O)CC1.
What is the InChIKey of 2-[2-[4-[2-[2-(didodecylamino)ethyl-dodecylamino]ethyl]piperazin-1-yl]ethyl-dodecylamino]dodecanoic acid?
The InChIKey is XDMIFYCVQHTURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H143N5O2/c1-6-11-16-21-26-31-35-40-45-50-55-71(56-51-46-41-36-32-27-22-17-12-7-2)59-60-72(57-52-47-42-37-33-28-23-18-13-8-3)61-62-73-63-65-74(66-64-73)67-68-75(58-53-48-43-38-34-29-24-19-14-9-4)69(70(76)77)54-49-44-39-30-25-20-15-10-5/h69H,6-68H2,1-5H3,(H,76,77).
What are the key properties of 2-[2-[4-[2-[2-(didodecylamino)ethyl-dodecylamino]ethyl]piperazin-1-yl]ethyl-dodecylamino]dodecanoic acid?
2-[2-[4-[2-[2-(didodecylamino)ethyl-dodecylamino]ethyl]piperazin-1-yl]ethyl-dodecylamino]dodecanoic acid has a molecular weight of 1086.95 g/mol, XLogP of 20.18, 64 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-[2-(didodecylamino)ethyl-dodecylamino]ethyl]piperazin-1-yl]ethyl-dodecylamino]dodecanoic acid is sourced from PubChem (CID 175887141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).