N-[2-[2-[ethyl(undecyl)amino]ethyldisulfanyl]ethyl]-N-methyl-1-(2-octylcyclopropyl)heptadecan-8-amine

C46H94N2S2 — CID 171659235

IUPACN-[2-[2-[ethyl(undecyl)amino]ethyldisulfanyl]ethyl]-N-methyl-1-(2-octylcyclopropyl)heptadecan-8-amine
SMILESCCCCCCCCCCCN(CC)CCSSCCN(C)C(CCCCCCCCC)CCCCCCCC1CC1CCCCCCCC
InChIInChI=1S/C46H94N2S2/c1-6-10-13-16-19-20-22-28-33-38-48(9-4)40-42-50-49-41-39-47(5)46(36-31-26-21-17-14-11-7-2)37-32-27-23-25-30-35-45-43-44(45)34-29-24-18-15-12-8-3/h44-46H,6-43H2,1-5H3
InChIKeyHVNRLOOWWFHZHX-UHFFFAOYSA-N
MW739.41 g/mol
LogP15.78
Rot. Bonds42

About N-[2-[2-[ethyl(undecyl)amino]ethyldisulfanyl]ethyl]-N-methyl-1-(2-octylcyclopropyl)heptadecan-8-amine

N-[2-[2-[ethyl(undecyl)amino]ethyldisulfanyl]ethyl]-N-methyl-1-(2-octylcyclopropyl)heptadecan-8-amine (PubChem CID 171659235) has the molecular formula C46H94N2S2 and a molecular weight of 739.41 g/mol. Its IUPAC name is N-[2-[2-[ethyl(undecyl)amino]ethyldisulfanyl]ethyl]-N-methyl-1-(2-octylcyclopropyl)heptadecan-8-amine.

Molecular Properties

Compound NameN-[2-[2-[ethyl(undecyl)amino]ethyldisulfanyl]ethyl]-N-methyl-1-(2-octylcyclopropyl)heptadecan-8-amine
PubChem CID171659235
Molecular FormulaC46H94N2S2
Molecular Weight739.41 g/mol
Exact Mass738.69
IUPAC NameN-[2-[2-[ethyl(undecyl)amino]ethyldisulfanyl]ethyl]-N-methyl-1-(2-octylcyclopropyl)heptadecan-8-amine
SMILESCCCCCCCCCCCN(CC)CCSSCCN(C)C(CCCCCCCCC)CCCCCCCC1CC1CCCCCCCC
InChIInChI=1S/C46H94N2S2/c1-6-10-13-16-19-20-22-28-33-38-48(9-4)40-42-50-49-41-39-47(5)46(36-31-26-21-17-14-11-7-2)37-32-27-23-25-30-35-45-43-44(45)34-29-24-18-15-12-8-3/h44-46H,6-43H2,1-5H3
InChIKeyHVNRLOOWWFHZHX-UHFFFAOYSA-N
XLogP15.78
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds42
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.41
LogP ≤ 515.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[2-[2-[methyl-[1-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]hexadecan-8-yl]amino]ethyldisulfanyl]ethyl]-1-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]hexadecan-8-amine
CID 166036899
ethane;N-methyl-N-(3-methylbutyl)-1-(2-octylcyclopropyl)hexadecan-8-amine;N-methyl-1-(2-octylcyclopropyl)-N-propylhexadecan-8-amine
CID 176996142
N,N-dimethyl-21-[(1S,2R)-2-octylcyclopropyl]henicosan-10-amine
CID 56944623
(8S)-N,N-dimethyl-1-[(2R)-2-octylcyclopropyl]pentadecan-8-amine
CID 126566336
1-(2-dodecylcyclopropyl)-N,N-dimethyltetradecan-5-amine
CID 126711427
N,N-dimethyl-1-(2-nonylcyclopropyl)heptadecan-8-amine
CID 138529106
N-methyl-N-[2-[2-[methyl-[(Z)-octadec-9-enyl]amino]ethyldisulfanyl]ethyl]heptacos-18-en-10-amine
CID 166036930
1-hexyl-2-undecylcyclopropane
CID 58049498
1,2-dioctylcyclopropane
CID 21337627
1-[(1S,2S)-2-(cyclopropylmethyl)cyclopropyl]-N,N-dimethylnonadecan-10-amine
CID 142721086
N-ethyl-N-heptadecyl-9-octylheptadecan-1-amine
CID 168924760
9-N,9-N,26-N,26-N-tetramethyl-16-[(1S,2R)-2-octylcyclopropyl]-35-[(1S,2S)-2-[[(1R,2R)-2-pentylcyclopropyl]methyl]cyclopropyl]pentatriacontane-9,26-diamine
CID 121245733

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[ethyl(undecyl)amino]ethyldisulfanyl]ethyl]-N-methyl-1-(2-octylcyclopropyl)heptadecan-8-amine?
The IUPAC name of N-[2-[2-[ethyl(undecyl)amino]ethyldisulfanyl]ethyl]-N-methyl-1-(2-octylcyclopropyl)heptadecan-8-amine (CID 171659235) is N-[2-[2-[ethyl(undecyl)amino]ethyldisulfanyl]ethyl]-N-methyl-1-(2-octylcyclopropyl)heptadecan-8-amine.
What is the SMILES notation for N-[2-[2-[ethyl(undecyl)amino]ethyldisulfanyl]ethyl]-N-methyl-1-(2-octylcyclopropyl)heptadecan-8-amine?
The canonical SMILES for N-[2-[2-[ethyl(undecyl)amino]ethyldisulfanyl]ethyl]-N-methyl-1-(2-octylcyclopropyl)heptadecan-8-amine is CCCCCCCCCCCN(CC)CCSSCCN(C)C(CCCCCCCCC)CCCCCCCC1CC1CCCCCCCC.
What is the InChIKey of N-[2-[2-[ethyl(undecyl)amino]ethyldisulfanyl]ethyl]-N-methyl-1-(2-octylcyclopropyl)heptadecan-8-amine?
The InChIKey is HVNRLOOWWFHZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H94N2S2/c1-6-10-13-16-19-20-22-28-33-38-48(9-4)40-42-50-49-41-39-47(5)46(36-31-26-21-17-14-11-7-2)37-32-27-23-25-30-35-45-43-44(45)34-29-24-18-15-12-8-3/h44-46H,6-43H2,1-5H3.
What are the key properties of N-[2-[2-[ethyl(undecyl)amino]ethyldisulfanyl]ethyl]-N-methyl-1-(2-octylcyclopropyl)heptadecan-8-amine?
N-[2-[2-[ethyl(undecyl)amino]ethyldisulfanyl]ethyl]-N-methyl-1-(2-octylcyclopropyl)heptadecan-8-amine has a molecular weight of 739.41 g/mol, XLogP of 15.78, 42 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[ethyl(undecyl)amino]ethyldisulfanyl]ethyl]-N-methyl-1-(2-octylcyclopropyl)heptadecan-8-amine is sourced from PubChem (CID 171659235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).