ethene;1-ethylbicyclo[2.2.2]octane;N-methyl-8-methylidene-N-octyloctadecan-1-amine

C40H79N — CID 168962167

IUPACethene;1-ethylbicyclo[2.2.2]octane;N-methyl-8-methylidene-N-octyloctadecan-1-amine
SMILESC=C.C=C(CCCCCCCCCC)CCCCCCCN(C)CCCCCCCC.CCC12CCC(CC1)CC2
InChIInChI=1S/C28H57N.C10H18.C2H4/c1-5-7-9-11-13-14-16-20-24-28(3)25-21-17-15-19-23-27-29(4)26-22-18-12-10-8-6-2;1-2-10-6-3-9(4-7-10)5-8-10;1-2/h3,5-27H2,1-2,4H3;9H,2-8H2,1H3;1-2H2
InChIKeyRFFABHAULZVBAS-UHFFFAOYSA-N
MW574.08 g/mol
LogP13.88
Rot. Bonds25

About ethene;1-ethylbicyclo[2.2.2]octane;N-methyl-8-methylidene-N-octyloctadecan-1-amine

ethene;1-ethylbicyclo[2.2.2]octane;N-methyl-8-methylidene-N-octyloctadecan-1-amine (PubChem CID 168962167) has the molecular formula C40H79N and a molecular weight of 574.08 g/mol. Its IUPAC name is ethene;1-ethylbicyclo[2.2.2]octane;N-methyl-8-methylidene-N-octyloctadecan-1-amine.

Molecular Properties

Compound Nameethene;1-ethylbicyclo[2.2.2]octane;N-methyl-8-methylidene-N-octyloctadecan-1-amine
PubChem CID168962167
Molecular FormulaC40H79N
Molecular Weight574.08 g/mol
Exact Mass573.62
IUPAC Nameethene;1-ethylbicyclo[2.2.2]octane;N-methyl-8-methylidene-N-octyloctadecan-1-amine
SMILESC=C.C=C(CCCCCCCCCC)CCCCCCCN(C)CCCCCCCC.CCC12CCC(CC1)CC2
InChIInChI=1S/C28H57N.C10H18.C2H4/c1-5-7-9-11-13-14-16-20-24-28(3)25-21-17-15-19-23-27-29(4)26-22-18-12-10-8-6-2;1-2-10-6-3-9(4-7-10)5-8-10;1-2/h3,5-27H2,1-2,4H3;9H,2-8H2,1H3;1-2H2
InChIKeyRFFABHAULZVBAS-UHFFFAOYSA-N
XLogP13.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds25
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.08
LogP ≤ 513.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethene;1-ethylbicyclo[2.2.2]octane;N-methyl-8-methylidene-N-octyloctadecan-1-amine with MolForge

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Related Compounds

N-methyl-6-methylidene-N-octyloctadecan-1-amine
CID 154642833
ethene;methylcyclopentadecane;N-methyl-6-methylidene-N-octyloctadecan-1-amine
CID 154642832
ethene;9-methylheptadecane;N-methyl-8-methylidene-N-octyloctadecan-1-amine
CID 142431893
6-methylidenedodecane
CID 21453027
6-methylidenetetradecane
CID 21477883
19-methylideneheptatriacontane;titanium
CID 174477367
N-methyl-N-octadecyloctadecan-1-amine;N-methyl-N-tetradecyltetradecan-1-amine
CID 172776346
N-hexyl-N-methyldodecan-1-amine
CID 139978744
N-dodecyl-N-methyldodecan-1-amine;tetradecane
CID 118268401
N-hexadecyl-N-methylicosan-1-amine
CID 21242596
N-methyl-N-tridecyltetradecan-1-amine
CID 87351995
N-methyl-N-octylundecan-1-amine
CID 140654810

Frequently Asked Questions

What is the IUPAC name of ethene;1-ethylbicyclo[2.2.2]octane;N-methyl-8-methylidene-N-octyloctadecan-1-amine?
The IUPAC name of ethene;1-ethylbicyclo[2.2.2]octane;N-methyl-8-methylidene-N-octyloctadecan-1-amine (CID 168962167) is ethene;1-ethylbicyclo[2.2.2]octane;N-methyl-8-methylidene-N-octyloctadecan-1-amine.
What is the SMILES notation for ethene;1-ethylbicyclo[2.2.2]octane;N-methyl-8-methylidene-N-octyloctadecan-1-amine?
The canonical SMILES for ethene;1-ethylbicyclo[2.2.2]octane;N-methyl-8-methylidene-N-octyloctadecan-1-amine is C=C.C=C(CCCCCCCCCC)CCCCCCCN(C)CCCCCCCC.CCC12CCC(CC1)CC2.
What is the InChIKey of ethene;1-ethylbicyclo[2.2.2]octane;N-methyl-8-methylidene-N-octyloctadecan-1-amine?
The InChIKey is RFFABHAULZVBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H57N.C10H18.C2H4/c1-5-7-9-11-13-14-16-20-24-28(3)25-21-17-15-19-23-27-29(4)26-22-18-12-10-8-6-2;1-2-10-6-3-9(4-7-10)5-8-10;1-2/h3,5-27H2,1-2,4H3;9H,2-8H2,1H3;1-2H2.
What are the key properties of ethene;1-ethylbicyclo[2.2.2]octane;N-methyl-8-methylidene-N-octyloctadecan-1-amine?
ethene;1-ethylbicyclo[2.2.2]octane;N-methyl-8-methylidene-N-octyloctadecan-1-amine has a molecular weight of 574.08 g/mol, XLogP of 13.88, 25 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;1-ethylbicyclo[2.2.2]octane;N-methyl-8-methylidene-N-octyloctadecan-1-amine is sourced from PubChem (CID 168962167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).