N-[2-[4-[2-[2-(azacycloundec-1-yl)ethyl-hexylamino]ethyl]piperazin-1-yl]ethyl]-N-undecyldodecan-1-amine

C49H101N5 — CID 170754923

IUPACN-[2-[4-[2-[2-(azacycloundec-1-yl)ethyl-hexylamino]ethyl]piperazin-1-yl]ethyl]-N-undecyldodecan-1-amine
SMILESCCCCCCCCCCCCN(CCCCCCCCCCC)CCN1CCN(CCN(CCCCCC)CCN2CCCCCCCCCC2)CC1
InChIInChI=1S/C49H101N5/c1-4-7-10-13-15-17-19-23-27-34-38-51(37-33-26-22-18-16-14-11-8-5-2)41-44-53-46-48-54(49-47-53)45-43-52(39-30-12-9-6-3)42-40-50-35-31-28-24-20-21-25-29-32-36-50/h4-49H2,1-3H3
InChIKeyFOKHLDNVICLLBF-UHFFFAOYSA-N
MW760.38 g/mol
LogP12.68
Rot. Bonds35

About N-[2-[4-[2-[2-(azacycloundec-1-yl)ethyl-hexylamino]ethyl]piperazin-1-yl]ethyl]-N-undecyldodecan-1-amine

N-[2-[4-[2-[2-(azacycloundec-1-yl)ethyl-hexylamino]ethyl]piperazin-1-yl]ethyl]-N-undecyldodecan-1-amine (PubChem CID 170754923) has the molecular formula C49H101N5 and a molecular weight of 760.38 g/mol. Its IUPAC name is N-[2-[4-[2-[2-(azacycloundec-1-yl)ethyl-hexylamino]ethyl]piperazin-1-yl]ethyl]-N-undecyldodecan-1-amine.

Molecular Properties

Compound NameN-[2-[4-[2-[2-(azacycloundec-1-yl)ethyl-hexylamino]ethyl]piperazin-1-yl]ethyl]-N-undecyldodecan-1-amine
PubChem CID170754923
Molecular FormulaC49H101N5
Molecular Weight760.38 g/mol
Exact Mass759.81
IUPAC NameN-[2-[4-[2-[2-(azacycloundec-1-yl)ethyl-hexylamino]ethyl]piperazin-1-yl]ethyl]-N-undecyldodecan-1-amine
SMILESCCCCCCCCCCCCN(CCCCCCCCCCC)CCN1CCN(CCN(CCCCCC)CCN2CCCCCCCCCC2)CC1
InChIInChI=1S/C49H101N5/c1-4-7-10-13-15-17-19-23-27-34-38-51(37-33-26-22-18-16-14-11-8-5-2)41-44-53-46-48-54(49-47-53)45-43-52(39-30-12-9-6-3)42-40-50-35-31-28-24-20-21-25-29-32-36-50/h4-49H2,1-3H3
InChIKeyFOKHLDNVICLLBF-UHFFFAOYSA-N
XLogP12.68
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.38
LogP ≤ 512.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-dodecyl-N-(2-piperidin-1-ylethyl)dodecan-1-amine;methane
CID 159896552
(E)-N-decyl-N-(2-pyrrolidin-1-ylethyl)hexadec-9-en-1-amine
CID 71498446
(Z)-N-decyl-N-(2-pyrrolidin-1-ylethyl)hexadec-9-en-1-amine
CID 71241105
N-[8-(2-octylcyclopropyl)octyl]-N-(2-pyrrolidin-1-ylethyl)decan-1-amine
CID 71239544
3-[hexyl(2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 82329905
1-[2-[decyl-[2-(didecylamino)ethyl]amino]ethyl-(2-piperidin-1-ylethyl)amino]dodecan-2-ol
CID 58527607
N'-[2-[4-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]piperazin-1-yl]ethyl]-N,N,N'-tridodecylethane-1,2-diamine
CID 129293430
ethane;1-nonylpiperidine
CID 177011009
N'-(2-piperazin-1-ylethyl)-N,N'-di(tetradecyl)-N-tridecylethane-1,2-diamine
CID 171538757
1-octylazonane
CID 20533821
1-dodecylazepane
CID 3366129
1-decylpiperidine
CID 4649960

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-[2-(azacycloundec-1-yl)ethyl-hexylamino]ethyl]piperazin-1-yl]ethyl]-N-undecyldodecan-1-amine?
The IUPAC name of N-[2-[4-[2-[2-(azacycloundec-1-yl)ethyl-hexylamino]ethyl]piperazin-1-yl]ethyl]-N-undecyldodecan-1-amine (CID 170754923) is N-[2-[4-[2-[2-(azacycloundec-1-yl)ethyl-hexylamino]ethyl]piperazin-1-yl]ethyl]-N-undecyldodecan-1-amine.
What is the SMILES notation for N-[2-[4-[2-[2-(azacycloundec-1-yl)ethyl-hexylamino]ethyl]piperazin-1-yl]ethyl]-N-undecyldodecan-1-amine?
The canonical SMILES for N-[2-[4-[2-[2-(azacycloundec-1-yl)ethyl-hexylamino]ethyl]piperazin-1-yl]ethyl]-N-undecyldodecan-1-amine is CCCCCCCCCCCCN(CCCCCCCCCCC)CCN1CCN(CCN(CCCCCC)CCN2CCCCCCCCCC2)CC1.
What is the InChIKey of N-[2-[4-[2-[2-(azacycloundec-1-yl)ethyl-hexylamino]ethyl]piperazin-1-yl]ethyl]-N-undecyldodecan-1-amine?
The InChIKey is FOKHLDNVICLLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H101N5/c1-4-7-10-13-15-17-19-23-27-34-38-51(37-33-26-22-18-16-14-11-8-5-2)41-44-53-46-48-54(49-47-53)45-43-52(39-30-12-9-6-3)42-40-50-35-31-28-24-20-21-25-29-32-36-50/h4-49H2,1-3H3.
What are the key properties of N-[2-[4-[2-[2-(azacycloundec-1-yl)ethyl-hexylamino]ethyl]piperazin-1-yl]ethyl]-N-undecyldodecan-1-amine?
N-[2-[4-[2-[2-(azacycloundec-1-yl)ethyl-hexylamino]ethyl]piperazin-1-yl]ethyl]-N-undecyldodecan-1-amine has a molecular weight of 760.38 g/mol, XLogP of 12.68, 35 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-[2-(azacycloundec-1-yl)ethyl-hexylamino]ethyl]piperazin-1-yl]ethyl]-N-undecyldodecan-1-amine is sourced from PubChem (CID 170754923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).