ethene;methylcyclopentadecane;N-methyl-6-methylidene-N-octyloctadecan-1-amine

C46H93N — CID 154642832

IUPACethene;methylcyclopentadecane;N-methyl-6-methylidene-N-octyloctadecan-1-amine
SMILESC=C.C=C(CCCCCCCCCCCC)CCCCCN(C)CCCCCCCC.CC1CCCCCCCCCCCCCC1
InChIInChI=1S/C28H57N.C16H32.C2H4/c1-5-7-9-11-13-14-15-16-17-20-24-28(3)25-21-19-23-27-29(4)26-22-18-12-10-8-6-2;1-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-16;1-2/h3,5-27H2,1-2,4H3;16H,2-15H2,1H3;1-2H2
InChIKeySIJTYVMWIHPJSY-UHFFFAOYSA-N
MW660.26 g/mol
LogP16.61
Rot. Bonds24

About ethene;methylcyclopentadecane;N-methyl-6-methylidene-N-octyloctadecan-1-amine

ethene;methylcyclopentadecane;N-methyl-6-methylidene-N-octyloctadecan-1-amine (PubChem CID 154642832) has the molecular formula C46H93N and a molecular weight of 660.26 g/mol. Its IUPAC name is ethene;methylcyclopentadecane;N-methyl-6-methylidene-N-octyloctadecan-1-amine.

Molecular Properties

Compound Nameethene;methylcyclopentadecane;N-methyl-6-methylidene-N-octyloctadecan-1-amine
PubChem CID154642832
Molecular FormulaC46H93N
Molecular Weight660.26 g/mol
Exact Mass659.73
IUPAC Nameethene;methylcyclopentadecane;N-methyl-6-methylidene-N-octyloctadecan-1-amine
SMILESC=C.C=C(CCCCCCCCCCCC)CCCCCN(C)CCCCCCCC.CC1CCCCCCCCCCCCCC1
InChIInChI=1S/C28H57N.C16H32.C2H4/c1-5-7-9-11-13-14-15-16-17-20-24-28(3)25-21-19-23-27-29(4)26-22-18-12-10-8-6-2;1-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-16;1-2/h3,5-27H2,1-2,4H3;16H,2-15H2,1H3;1-2H2
InChIKeySIJTYVMWIHPJSY-UHFFFAOYSA-N
XLogP16.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.26
LogP ≤ 516.61
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'}

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Related Compounds

N-methyl-6-methylidene-N-octyloctadecan-1-amine
CID 154642833
ethene;1-ethylbicyclo[2.2.2]octane;N-methyl-8-methylidene-N-octyloctadecan-1-amine
CID 168962167
ethene;9-methylheptadecane;N-methyl-8-methylidene-N-octyloctadecan-1-amine
CID 142431893
ethane;tris(methylcyclohexane);octane
CID 142912940
N,N-dimethylcyclohexanamine;N-methyl-N-tridecyltridecan-1-amine
CID 159993444
6-methylidenedodecane
CID 21453027
6-methylidenetetradecane
CID 21477883
19-methylideneheptatriacontane;titanium
CID 174477367
butane;bis(hexane);bis(methylcyclopentane)
CID 162195101
N-dodecyl-N-methyldodecan-1-amine;tetradecane
CID 118268401
N-hexyl-N-methyldodecan-1-amine
CID 139978744
N-methyl-N-octadecyloctadecan-1-amine;N-methyl-N-tetradecyltetradecan-1-amine
CID 172776346

Frequently Asked Questions

What is the IUPAC name of ethene;methylcyclopentadecane;N-methyl-6-methylidene-N-octyloctadecan-1-amine?
The IUPAC name of ethene;methylcyclopentadecane;N-methyl-6-methylidene-N-octyloctadecan-1-amine (CID 154642832) is ethene;methylcyclopentadecane;N-methyl-6-methylidene-N-octyloctadecan-1-amine.
What is the SMILES notation for ethene;methylcyclopentadecane;N-methyl-6-methylidene-N-octyloctadecan-1-amine?
The canonical SMILES for ethene;methylcyclopentadecane;N-methyl-6-methylidene-N-octyloctadecan-1-amine is C=C.C=C(CCCCCCCCCCCC)CCCCCN(C)CCCCCCCC.CC1CCCCCCCCCCCCCC1.
What is the InChIKey of ethene;methylcyclopentadecane;N-methyl-6-methylidene-N-octyloctadecan-1-amine?
The InChIKey is SIJTYVMWIHPJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H57N.C16H32.C2H4/c1-5-7-9-11-13-14-15-16-17-20-24-28(3)25-21-19-23-27-29(4)26-22-18-12-10-8-6-2;1-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-16;1-2/h3,5-27H2,1-2,4H3;16H,2-15H2,1H3;1-2H2.
What are the key properties of ethene;methylcyclopentadecane;N-methyl-6-methylidene-N-octyloctadecan-1-amine?
ethene;methylcyclopentadecane;N-methyl-6-methylidene-N-octyloctadecan-1-amine has a molecular weight of 660.26 g/mol, XLogP of 16.61, 24 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;methylcyclopentadecane;N-methyl-6-methylidene-N-octyloctadecan-1-amine is sourced from PubChem (CID 154642832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).