3-[4-(didodecylamino)butyl]-6-[4-[dodecyl(methyl)amino]butyl]piperazine-2,5-dione

C49H98N4O2 — CID 162120945

IUPAC3-[4-(didodecylamino)butyl]-6-[4-[dodecyl(methyl)amino]butyl]piperazine-2,5-dione
SMILESCCCCCCCCCCCCN(C)CCCCC1NC(=O)C(CCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC)NC1=O
InChIInChI=1S/C49H98N4O2/c1-5-8-11-14-17-20-23-26-29-34-41-52(4)42-37-32-39-46-48(54)51-47(49(55)50-46)40-33-38-45-53(43-35-30-27-24-21-18-15-12-9-6-2)44-36-31-28-25-22-19-16-13-10-7-3/h46-47H,5-45H2,1-4H3,(H,50,55)(H,51,54)
InChIKeyHIIFWTYZFTWATN-UHFFFAOYSA-N
MW775.35 g/mol
LogP13.31
Rot. Bonds43

About 3-[4-(didodecylamino)butyl]-6-[4-[dodecyl(methyl)amino]butyl]piperazine-2,5-dione

3-[4-(didodecylamino)butyl]-6-[4-[dodecyl(methyl)amino]butyl]piperazine-2,5-dione (PubChem CID 162120945) has the molecular formula C49H98N4O2 and a molecular weight of 775.35 g/mol. Its IUPAC name is 3-[4-(didodecylamino)butyl]-6-[4-[dodecyl(methyl)amino]butyl]piperazine-2,5-dione.

Molecular Properties

Compound Name3-[4-(didodecylamino)butyl]-6-[4-[dodecyl(methyl)amino]butyl]piperazine-2,5-dione
PubChem CID162120945
Molecular FormulaC49H98N4O2
Molecular Weight775.35 g/mol
Exact Mass774.77
IUPAC Name3-[4-(didodecylamino)butyl]-6-[4-[dodecyl(methyl)amino]butyl]piperazine-2,5-dione
SMILESCCCCCCCCCCCCN(C)CCCCC1NC(=O)C(CCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC)NC1=O
InChIInChI=1S/C49H98N4O2/c1-5-8-11-14-17-20-23-26-29-34-41-52(4)42-37-32-39-46-48(54)51-47(49(55)50-46)40-33-38-45-53(43-35-30-27-24-21-18-15-12-9-6-2)44-36-31-28-25-22-19-16-13-10-7-3/h46-47H,5-45H2,1-4H3,(H,50,55)(H,51,54)
InChIKeyHIIFWTYZFTWATN-UHFFFAOYSA-N
XLogP13.31
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds43
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.35
LogP ≤ 513.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2S)-2-hydroxydodecyl]-[(2S)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione
CID 118603390
(3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2R)-2-hydroxydodecyl]-[(2R)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione
CID 118603384
2-[4-[5-[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-docos-13-enoate
CID 118631077
(3S,6S)-3,6-bis[4-[bis[(2S)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione
CID 118606202
3-(4-aminobutyl)-6-pentylpiperazine-2,5-dione
CID 147838598
N-methyl-N,N'-di(tetradecyl)-N'-tridecylethane-1,2-diamine
CID 170755235
(3S,6R)-3-(2-methylpropyl)-6-pentylpiperazine-2,5-dione
CID 157372479
2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl 3-[5-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethoxy]-3-oxopropyl]-3,6-dioxopiperazin-2-yl]propanoate
CID 167380777
3-[4-[bis[(Z)-2-hydroxyhept-4-enyl]amino]butyl]-6-[4-[[(Z)-2-hydroxyhept-4-enyl]-[(Z)-2-hydroxytridec-4-enyl]amino]butyl]piperazine-2,5-dione
CID 161055103
(3R,6S)-3,6-bis[4-[2-hydroxyethyl-[(2R)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione
CID 118616215
N,N'-dimethyl-N,N'-dioctyldecane-1,10-diamine
CID 19772875
N-dodecyl-N-methyldodecan-1-amine;tetradecane
CID 118268401

Frequently Asked Questions

What is the IUPAC name of 3-[4-(didodecylamino)butyl]-6-[4-[dodecyl(methyl)amino]butyl]piperazine-2,5-dione?
The IUPAC name of 3-[4-(didodecylamino)butyl]-6-[4-[dodecyl(methyl)amino]butyl]piperazine-2,5-dione (CID 162120945) is 3-[4-(didodecylamino)butyl]-6-[4-[dodecyl(methyl)amino]butyl]piperazine-2,5-dione.
What is the SMILES notation for 3-[4-(didodecylamino)butyl]-6-[4-[dodecyl(methyl)amino]butyl]piperazine-2,5-dione?
The canonical SMILES for 3-[4-(didodecylamino)butyl]-6-[4-[dodecyl(methyl)amino]butyl]piperazine-2,5-dione is CCCCCCCCCCCCN(C)CCCCC1NC(=O)C(CCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC)NC1=O.
What is the InChIKey of 3-[4-(didodecylamino)butyl]-6-[4-[dodecyl(methyl)amino]butyl]piperazine-2,5-dione?
The InChIKey is HIIFWTYZFTWATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H98N4O2/c1-5-8-11-14-17-20-23-26-29-34-41-52(4)42-37-32-39-46-48(54)51-47(49(55)50-46)40-33-38-45-53(43-35-30-27-24-21-18-15-12-9-6-2)44-36-31-28-25-22-19-16-13-10-7-3/h46-47H,5-45H2,1-4H3,(H,50,55)(H,51,54).
What are the key properties of 3-[4-(didodecylamino)butyl]-6-[4-[dodecyl(methyl)amino]butyl]piperazine-2,5-dione?
3-[4-(didodecylamino)butyl]-6-[4-[dodecyl(methyl)amino]butyl]piperazine-2,5-dione has a molecular weight of 775.35 g/mol, XLogP of 13.31, 43 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(didodecylamino)butyl]-6-[4-[dodecyl(methyl)amino]butyl]piperazine-2,5-dione is sourced from PubChem (CID 162120945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).