N'-dodecyl-N-[2-[4-[2-[dodecyl(ethyl)amino]ethyl]piperazin-1-yl]ethyl]-N'-undecylethane-1,2-diamine

C47H99N5 — CID 156799393

IUPACN'-dodecyl-N-[2-[4-[2-[dodecyl(ethyl)amino]ethyl]piperazin-1-yl]ethyl]-N'-undecylethane-1,2-diamine
SMILESCCCCCCCCCCCCN(CC)CCN1CCN(CCNCCN(CCCCCCCCCCC)CCCCCCCCCCCC)CC1
InChIInChI=1S/C47H99N5/c1-5-9-12-15-18-21-24-26-29-32-37-49(8-4)42-43-52-46-44-51(45-47-52)41-36-48-35-40-50(38-33-30-27-23-20-17-14-11-7-3)39-34-31-28-25-22-19-16-13-10-6-2/h48H,5-47H2,1-4H3
InChIKeyRJXGDTXOXXOFEZ-UHFFFAOYSA-N
MW734.34 g/mol
LogP12.19
Rot. Bonds42

About N'-dodecyl-N-[2-[4-[2-[dodecyl(ethyl)amino]ethyl]piperazin-1-yl]ethyl]-N'-undecylethane-1,2-diamine

N'-dodecyl-N-[2-[4-[2-[dodecyl(ethyl)amino]ethyl]piperazin-1-yl]ethyl]-N'-undecylethane-1,2-diamine (PubChem CID 156799393) has the molecular formula C47H99N5 and a molecular weight of 734.34 g/mol. Its IUPAC name is N'-dodecyl-N-[2-[4-[2-[dodecyl(ethyl)amino]ethyl]piperazin-1-yl]ethyl]-N'-undecylethane-1,2-diamine.

Molecular Properties

Compound NameN'-dodecyl-N-[2-[4-[2-[dodecyl(ethyl)amino]ethyl]piperazin-1-yl]ethyl]-N'-undecylethane-1,2-diamine
PubChem CID156799393
Molecular FormulaC47H99N5
Molecular Weight734.34 g/mol
Exact Mass733.79
IUPAC NameN'-dodecyl-N-[2-[4-[2-[dodecyl(ethyl)amino]ethyl]piperazin-1-yl]ethyl]-N'-undecylethane-1,2-diamine
SMILESCCCCCCCCCCCCN(CC)CCN1CCN(CCNCCN(CCCCCCCCCCC)CCCCCCCCCCCC)CC1
InChIInChI=1S/C47H99N5/c1-5-9-12-15-18-21-24-26-29-32-37-49(8-4)42-43-52-46-44-51(45-47-52)41-36-48-35-40-50(38-33-30-27-23-20-17-14-11-7-3)39-34-31-28-25-22-19-16-13-10-6-2/h48H,5-47H2,1-4H3
InChIKeyRJXGDTXOXXOFEZ-UHFFFAOYSA-N
XLogP12.19
TPSA24.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds42
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.34
LogP ≤ 512.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-decyl-N'-[2-[2-(4-methylpiperazin-1-yl)ethylamino]ethyl]ethane-1,2-diamine
CID 59630651
N'-hexadecyl-N-[2-[hexadecyl(octadecyl)amino]ethyl]-N'-octadecylethane-1,2-diamine
CID 21492340
ethane;methanol;methyl 12-[2-[4-[2-[dodecyl-[2-(dodecylamino)ethyl]amino]ethyl]piperazin-1-yl]ethylamino]dodecanoate;hydrate
CID 142339167
N-[2-[4-[2-[2-(azacycloundec-1-yl)ethyl-hexylamino]ethyl]piperazin-1-yl]ethyl]-N-undecyldodecan-1-amine
CID 170754923
N-[2-[4-[2-[methyl(pentyl)amino]ethyl]piperazin-1-yl]ethyl]heptan-1-amine
CID 143882413
N,N'-diethyl-N'-hexadecylethane-1,2-diamine
CID 154098014
N-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethyl]pentan-1-amine
CID 62889239
N,N',N'-tridodecylethane-1,2-diamine
CID 166798413
N-dodecyl-N-(2-piperidin-1-ylethyl)dodecan-1-amine;methane
CID 159896552
N-ethyl-N'-[2-[ethyl-[2-(4-ethylpiperazin-1-yl)ethyl]amino]ethyl]ethane-1,2-diamine
CID 70821539
N'-[2-[4-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]piperazin-1-yl]ethyl]-N,N,N'-tridodecylethane-1,2-diamine
CID 129293430
N'-[7-(aziridin-1-yl)heptyl]-N-[3-(aziridin-1-yl)propyl]-N'-[2-[3-(aziridin-1-yl)propylamino]ethyl]butane-1,4-diamine
CID 160703215

Frequently Asked Questions

What is the IUPAC name of N'-dodecyl-N-[2-[4-[2-[dodecyl(ethyl)amino]ethyl]piperazin-1-yl]ethyl]-N'-undecylethane-1,2-diamine?
The IUPAC name of N'-dodecyl-N-[2-[4-[2-[dodecyl(ethyl)amino]ethyl]piperazin-1-yl]ethyl]-N'-undecylethane-1,2-diamine (CID 156799393) is N'-dodecyl-N-[2-[4-[2-[dodecyl(ethyl)amino]ethyl]piperazin-1-yl]ethyl]-N'-undecylethane-1,2-diamine.
What is the SMILES notation for N'-dodecyl-N-[2-[4-[2-[dodecyl(ethyl)amino]ethyl]piperazin-1-yl]ethyl]-N'-undecylethane-1,2-diamine?
The canonical SMILES for N'-dodecyl-N-[2-[4-[2-[dodecyl(ethyl)amino]ethyl]piperazin-1-yl]ethyl]-N'-undecylethane-1,2-diamine is CCCCCCCCCCCCN(CC)CCN1CCN(CCNCCN(CCCCCCCCCCC)CCCCCCCCCCCC)CC1.
What is the InChIKey of N'-dodecyl-N-[2-[4-[2-[dodecyl(ethyl)amino]ethyl]piperazin-1-yl]ethyl]-N'-undecylethane-1,2-diamine?
The InChIKey is RJXGDTXOXXOFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H99N5/c1-5-9-12-15-18-21-24-26-29-32-37-49(8-4)42-43-52-46-44-51(45-47-52)41-36-48-35-40-50(38-33-30-27-23-20-17-14-11-7-3)39-34-31-28-25-22-19-16-13-10-6-2/h48H,5-47H2,1-4H3.
What are the key properties of N'-dodecyl-N-[2-[4-[2-[dodecyl(ethyl)amino]ethyl]piperazin-1-yl]ethyl]-N'-undecylethane-1,2-diamine?
N'-dodecyl-N-[2-[4-[2-[dodecyl(ethyl)amino]ethyl]piperazin-1-yl]ethyl]-N'-undecylethane-1,2-diamine has a molecular weight of 734.34 g/mol, XLogP of 12.19, 42 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-dodecyl-N-[2-[4-[2-[dodecyl(ethyl)amino]ethyl]piperazin-1-yl]ethyl]-N'-undecylethane-1,2-diamine is sourced from PubChem (CID 156799393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).