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

C62H120N2S2 — CID 166036899

IUPACN-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
SMILESCCCCCCCCC(CCCCCCCC1CC1CC1CC1CCCCC)N(C)CCSSCCN(C)C(CCCCCCCC)CCCCCCCC1CC1CC1CC1CCCCC
InChIInChI=1S/C62H120N2S2/c1-7-11-15-17-23-31-39-61(41-33-25-19-21-29-37-55-49-59(55)51-57-47-53(57)35-27-13-9-3)63(5)43-45-65-66-46-44-64(6)62(40-32-24-18-16-12-8-2)42-34-26-20-22-30-38-56-50-60(56)52-58-48-54(58)36-28-14-10-4/h53-62H,7-52H2,1-6H3
InChIKeyBDMFLDXWNPWBQJ-UHFFFAOYSA-N
MW957.79 g/mol
LogP20.42
Rot. Bonds51

About 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

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 (PubChem CID 166036899) has the molecular formula C62H120N2S2 and a molecular weight of 957.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID166036899
Molecular FormulaC62H120N2S2
Molecular Weight957.79 g/mol
Exact Mass956.89
IUPAC NameN-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
SMILESCCCCCCCCC(CCCCCCCC1CC1CC1CC1CCCCC)N(C)CCSSCCN(C)C(CCCCCCCC)CCCCCCCC1CC1CC1CC1CCCCC
InChIInChI=1S/C62H120N2S2/c1-7-11-15-17-23-31-39-61(41-33-25-19-21-29-37-55-49-59(55)51-57-47-53(57)35-27-13-9-3)63(5)43-45-65-66-46-44-64(6)62(40-32-24-18-16-12-8-2)42-34-26-20-22-30-38-56-50-60(56)52-58-48-54(58)36-28-14-10-4/h53-62H,7-52H2,1-6H3
InChIKeyBDMFLDXWNPWBQJ-UHFFFAOYSA-N
XLogP20.42
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds51
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.79
LogP ≤ 520.42
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'}

Analyze 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 with MolForge

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Related Compounds

N-[2-[2-[ethyl(undecyl)amino]ethyldisulfanyl]ethyl]-N-methyl-1-(2-octylcyclopropyl)heptadecan-8-amine
CID 171659235
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
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
1-[(1S,2S)-2-(cyclopropylmethyl)cyclopropyl]-N,N-dimethylnonadecan-10-amine
CID 142721086
N-methyl-N-[2-[2-[methyl-[(Z)-octadec-9-enyl]amino]ethyldisulfanyl]ethyl]heptacos-18-en-10-amine
CID 166036930
1,2-dioctylcyclopropane
CID 21337627
1-hexyl-2-undecylcyclopropane
CID 58049498
1,17-bis[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]heptadecan-9-yl 4-(dimethylamino)butanoate
CID 54596835

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCC(CCCCCCCC1CC1CC1CC1CCCCC)N(C)CCSSCCN(C)C(CCCCCCCC)CCCCCCCC1CC1CC1CC1CCCCC.
What is the InChIKey of 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?
The InChIKey is BDMFLDXWNPWBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H120N2S2/c1-7-11-15-17-23-31-39-61(41-33-25-19-21-29-37-55-49-59(55)51-57-47-53(57)35-27-13-9-3)63(5)43-45-65-66-46-44-64(6)62(40-32-24-18-16-12-8-2)42-34-26-20-22-30-38-56-50-60(56)52-58-48-54(58)36-28-14-10-4/h53-62H,7-52H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 957.79 g/mol, XLogP of 20.42, 51 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166036899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).