N'-(2-piperazin-1-ylethyl)-N,N'-di(tetradecyl)-N-tridecylethane-1,2-diamine

C49H102N4 — CID 171538757

IUPACN'-(2-piperazin-1-ylethyl)-N,N'-di(tetradecyl)-N-tridecylethane-1,2-diamine
SMILESCCCCCCCCCCCCCCN(CCCCCCCCCCCCC)CCN(CCCCCCCCCCCCCC)CCN1CCNCC1
InChIInChI=1S/C49H102N4/c1-4-7-10-13-16-19-22-25-28-31-34-37-42-51(41-36-33-30-27-24-21-18-15-12-9-6-3)46-47-52(48-49-53-44-39-50-40-45-53)43-38-35-32-29-26-23-20-17-14-11-8-5-2/h50H,4-49H2,1-3H3
InChIKeyRCKGSPDFYKYAHT-UHFFFAOYSA-N
MW747.38 g/mol
LogP14.21
Rot. Bonds44

About N'-(2-piperazin-1-ylethyl)-N,N'-di(tetradecyl)-N-tridecylethane-1,2-diamine

N'-(2-piperazin-1-ylethyl)-N,N'-di(tetradecyl)-N-tridecylethane-1,2-diamine (PubChem CID 171538757) has the molecular formula C49H102N4 and a molecular weight of 747.38 g/mol. Its IUPAC name is N'-(2-piperazin-1-ylethyl)-N,N'-di(tetradecyl)-N-tridecylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(2-piperazin-1-ylethyl)-N,N'-di(tetradecyl)-N-tridecylethane-1,2-diamine
PubChem CID171538757
Molecular FormulaC49H102N4
Molecular Weight747.38 g/mol
Exact Mass746.81
IUPAC NameN'-(2-piperazin-1-ylethyl)-N,N'-di(tetradecyl)-N-tridecylethane-1,2-diamine
SMILESCCCCCCCCCCCCCCN(CCCCCCCCCCCCC)CCN(CCCCCCCCCCCCCC)CCN1CCNCC1
InChIInChI=1S/C49H102N4/c1-4-7-10-13-16-19-22-25-28-31-34-37-42-51(41-36-33-30-27-24-21-18-15-12-9-6-3)46-47-52(48-49-53-44-39-50-40-45-53)43-38-35-32-29-26-23-20-17-14-11-8-5-2/h50H,4-49H2,1-3H3
InChIKeyRCKGSPDFYKYAHT-UHFFFAOYSA-N
XLogP14.21
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds44
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.38
LogP ≤ 514.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-(2-piperazin-1-ylethyl)-N,N'-di(tetradecyl)-N-tridecylethane-1,2-diamine with MolForge

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Related Compounds

2-[6-[(7-carboxy-7-hexylpentadecyl)-(2-piperazin-1-ylethyl)amino]hexyl]-2-hexyldecanoic acid
CID 175937845
N-methyl-N-(2-piperazin-1-ylethyl)nonan-1-amine
CID 63265554
ethane;1-octylpiperazine
CID 144711845
1-tricosylpiperazine
CID 130183651
N-[2-[4-[2-[2-(azacycloundec-1-yl)ethyl-hexylamino]ethyl]piperazin-1-yl]ethyl]-N-undecyldodecan-1-amine
CID 170754923
N-dodecyl-N-(2-piperidin-1-ylethyl)dodecan-1-amine;methane
CID 159896552
N'-[2-[4-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]piperazin-1-yl]ethyl]-N,N,N'-tridodecylethane-1,2-diamine
CID 129293430
diazanium;1-docosylpiperazine;dibromide
CID 157305429
(Z)-N-decyl-N-(2-pyrrolidin-1-ylethyl)hexadec-9-en-1-amine
CID 71241105
N'-[2-(1,4-diazepan-1-yl)ethyl]-N,N,N'-triethylpropane-1,3-diamine
CID 102994465
(E)-N-decyl-N-(2-pyrrolidin-1-ylethyl)hexadec-9-en-1-amine
CID 71498446
2-[2-(didodecylamino)ethyl-dodecylamino]-1-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]ethanone
CID 129293464

Frequently Asked Questions

What is the IUPAC name of N'-(2-piperazin-1-ylethyl)-N,N'-di(tetradecyl)-N-tridecylethane-1,2-diamine?
The IUPAC name of N'-(2-piperazin-1-ylethyl)-N,N'-di(tetradecyl)-N-tridecylethane-1,2-diamine (CID 171538757) is N'-(2-piperazin-1-ylethyl)-N,N'-di(tetradecyl)-N-tridecylethane-1,2-diamine.
What is the SMILES notation for N'-(2-piperazin-1-ylethyl)-N,N'-di(tetradecyl)-N-tridecylethane-1,2-diamine?
The canonical SMILES for N'-(2-piperazin-1-ylethyl)-N,N'-di(tetradecyl)-N-tridecylethane-1,2-diamine is CCCCCCCCCCCCCCN(CCCCCCCCCCCCC)CCN(CCCCCCCCCCCCCC)CCN1CCNCC1.
What is the InChIKey of N'-(2-piperazin-1-ylethyl)-N,N'-di(tetradecyl)-N-tridecylethane-1,2-diamine?
The InChIKey is RCKGSPDFYKYAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H102N4/c1-4-7-10-13-16-19-22-25-28-31-34-37-42-51(41-36-33-30-27-24-21-18-15-12-9-6-3)46-47-52(48-49-53-44-39-50-40-45-53)43-38-35-32-29-26-23-20-17-14-11-8-5-2/h50H,4-49H2,1-3H3.
What are the key properties of N'-(2-piperazin-1-ylethyl)-N,N'-di(tetradecyl)-N-tridecylethane-1,2-diamine?
N'-(2-piperazin-1-ylethyl)-N,N'-di(tetradecyl)-N-tridecylethane-1,2-diamine has a molecular weight of 747.38 g/mol, XLogP of 14.21, 44 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-piperazin-1-ylethyl)-N,N'-di(tetradecyl)-N-tridecylethane-1,2-diamine is sourced from PubChem (CID 171538757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).