N-methyl-N-[2-[2-[methyl-[(Z)-octadec-9-enyl]amino]ethyldisulfanyl]ethyl]heptacos-18-en-10-amine

C51H102N2S2 — CID 166036930

IUPACN-methyl-N-[2-[2-[methyl-[(Z)-octadec-9-enyl]amino]ethyldisulfanyl]ethyl]heptacos-18-en-10-amine
SMILESCCCCCCCCC=CCCCCCCCC(CCCCCCCCC)N(C)CCSSCCN(C)CCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C51H102N2S2/c1-6-9-12-15-18-20-22-24-26-28-30-32-34-37-40-43-46-52(4)47-49-54-55-50-48-53(5)51(44-41-38-35-17-14-11-8-3)45-42-39-36-33-31-29-27-25-23-21-19-16-13-10-7-2/h24-27,51H,6-23,28-50H2,1-5H3/b26-24-,27-25?
InChIKeyIJOZTGBWTSIDCM-RHIDBPTDSA-N
MW807.52 g/mol
LogP17.82
Rot. Bonds47

About N-methyl-N-[2-[2-[methyl-[(Z)-octadec-9-enyl]amino]ethyldisulfanyl]ethyl]heptacos-18-en-10-amine

N-methyl-N-[2-[2-[methyl-[(Z)-octadec-9-enyl]amino]ethyldisulfanyl]ethyl]heptacos-18-en-10-amine (PubChem CID 166036930) has the molecular formula C51H102N2S2 and a molecular weight of 807.52 g/mol. Its IUPAC name is N-methyl-N-[2-[2-[methyl-[(Z)-octadec-9-enyl]amino]ethyldisulfanyl]ethyl]heptacos-18-en-10-amine.

Molecular Properties

Compound NameN-methyl-N-[2-[2-[methyl-[(Z)-octadec-9-enyl]amino]ethyldisulfanyl]ethyl]heptacos-18-en-10-amine
PubChem CID166036930
Molecular FormulaC51H102N2S2
Molecular Weight807.52 g/mol
Exact Mass806.75
IUPAC NameN-methyl-N-[2-[2-[methyl-[(Z)-octadec-9-enyl]amino]ethyldisulfanyl]ethyl]heptacos-18-en-10-amine
SMILESCCCCCCCCC=CCCCCCCCC(CCCCCCCCC)N(C)CCSSCCN(C)CCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C51H102N2S2/c1-6-9-12-15-18-20-22-24-26-28-30-32-34-37-40-43-46-52(4)47-49-54-55-50-48-53(5)51(44-41-38-35-17-14-11-8-3)45-42-39-36-33-31-29-27-25-23-21-19-16-13-10-7-2/h24-27,51H,6-23,28-50H2,1-5H3/b26-24-,27-25?
InChIKeyIJOZTGBWTSIDCM-RHIDBPTDSA-N
XLogP17.82
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds47
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.52
LogP ≤ 517.82
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(6Z,9Z,28Z,31Z)-N-methyl-N-[(9Z,12Z)-octadeca-9,12-dienyl]heptatriaconta-6,9,28,31-tetraen-19-amine
CID 134205277
N-methyl-N-[2-(propyldisulfanyl)ethyl]nonan-1-amine
CID 176996000
N,N-dimethyltetracos-17-en-9-amine
CID 123150200
(Z)-N,N-dimethyltetratriacont-25-en-17-amine
CID 87229276
(Z,10R)-N,N-dimethylnonacos-17-en-10-amine
CID 126711357
N,N-dimethyldotriacont-24-en-10-amine
CID 175230423
(20Z,23Z)-N-ethyl-N-methylnonacosa-20,23-dien-10-amine
CID 56944347
N,N,N'-trimethyl-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine
CID 6437658
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
N-methyl-N-[2-[2-[methyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]-3-[7-(2-octylcyclopropyl)heptyl]dodecan-1-amine;2-[methyl-[1-(2-octylcyclopropyl)heptadecan-8-yl]amino]ethanethiol;(9Z,12Z)-N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]octadeca-9,12-dien-1-amine
CID 167690078
(9Z,12Z)-N-[2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine
CID 164813958
N-[2-[2-[ethyl(undecyl)amino]ethyldisulfanyl]ethyl]-N-methyl-1-(2-octylcyclopropyl)heptadecan-8-amine
CID 171659235

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[2-[methyl-[(Z)-octadec-9-enyl]amino]ethyldisulfanyl]ethyl]heptacos-18-en-10-amine?
The IUPAC name of N-methyl-N-[2-[2-[methyl-[(Z)-octadec-9-enyl]amino]ethyldisulfanyl]ethyl]heptacos-18-en-10-amine (CID 166036930) is N-methyl-N-[2-[2-[methyl-[(Z)-octadec-9-enyl]amino]ethyldisulfanyl]ethyl]heptacos-18-en-10-amine.
What is the SMILES notation for N-methyl-N-[2-[2-[methyl-[(Z)-octadec-9-enyl]amino]ethyldisulfanyl]ethyl]heptacos-18-en-10-amine?
The canonical SMILES for N-methyl-N-[2-[2-[methyl-[(Z)-octadec-9-enyl]amino]ethyldisulfanyl]ethyl]heptacos-18-en-10-amine is CCCCCCCCC=CCCCCCCCC(CCCCCCCCC)N(C)CCSSCCN(C)CCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of N-methyl-N-[2-[2-[methyl-[(Z)-octadec-9-enyl]amino]ethyldisulfanyl]ethyl]heptacos-18-en-10-amine?
The InChIKey is IJOZTGBWTSIDCM-RHIDBPTDSA-N. The full InChI is InChI=1S/C51H102N2S2/c1-6-9-12-15-18-20-22-24-26-28-30-32-34-37-40-43-46-52(4)47-49-54-55-50-48-53(5)51(44-41-38-35-17-14-11-8-3)45-42-39-36-33-31-29-27-25-23-21-19-16-13-10-7-2/h24-27,51H,6-23,28-50H2,1-5H3/b26-24-,27-25?.
What are the key properties of N-methyl-N-[2-[2-[methyl-[(Z)-octadec-9-enyl]amino]ethyldisulfanyl]ethyl]heptacos-18-en-10-amine?
N-methyl-N-[2-[2-[methyl-[(Z)-octadec-9-enyl]amino]ethyldisulfanyl]ethyl]heptacos-18-en-10-amine has a molecular weight of 807.52 g/mol, XLogP of 17.82, 47 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-[(Z)-octadec-9-enyl]amino]ethyldisulfanyl]ethyl]heptacos-18-en-10-amine is sourced from PubChem (CID 166036930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).