ethenol;N-hept-6-enyl-9-hexylpentadecan-1-amine;7-(3-methoxypropyl)tridecane

C47H97NO2 — CID 168892067

IUPACethenol;N-hept-6-enyl-9-hexylpentadecan-1-amine;7-(3-methoxypropyl)tridecane
SMILESC=CCCCCCNCCCCCCCCC(CCCCCC)CCCCCC.C=CO.CCCCCCC(CCCCCC)CCCOC
InChIInChI=1S/C28H57N.C17H36O.C2H4O/c1-4-7-10-16-21-26-29-27-22-17-14-13-15-20-25-28(23-18-11-8-5-2)24-19-12-9-6-3;1-4-6-8-10-13-17(15-12-16-18-3)14-11-9-7-5-2;1-2-3/h4,28-29H,1,5-27H2,2-3H3;17H,4-16H2,1-3H3;2-3H,1H2
InChIKeyGNRMAASAAQZFMU-UHFFFAOYSA-N
MW708.30 g/mol
LogP16.27
Rot. Bonds39

About ethenol;N-hept-6-enyl-9-hexylpentadecan-1-amine;7-(3-methoxypropyl)tridecane

ethenol;N-hept-6-enyl-9-hexylpentadecan-1-amine;7-(3-methoxypropyl)tridecane (PubChem CID 168892067) has the molecular formula C47H97NO2 and a molecular weight of 708.30 g/mol. Its IUPAC name is ethenol;N-hept-6-enyl-9-hexylpentadecan-1-amine;7-(3-methoxypropyl)tridecane.

Molecular Properties

Compound Nameethenol;N-hept-6-enyl-9-hexylpentadecan-1-amine;7-(3-methoxypropyl)tridecane
PubChem CID168892067
Molecular FormulaC47H97NO2
Molecular Weight708.30 g/mol
Exact Mass707.75
IUPAC Nameethenol;N-hept-6-enyl-9-hexylpentadecan-1-amine;7-(3-methoxypropyl)tridecane
SMILESC=CCCCCCNCCCCCCCCC(CCCCCC)CCCCCC.C=CO.CCCCCCC(CCCCCC)CCCOC
InChIInChI=1S/C28H57N.C17H36O.C2H4O/c1-4-7-10-16-21-26-29-27-22-17-14-13-15-20-25-28(23-18-11-8-5-2)24-19-12-9-6-3;1-4-6-8-10-13-17(15-12-16-18-3)14-11-9-7-5-2;1-2-3/h4,28-29H,1,5-27H2,2-3H3;17H,4-16H2,1-3H3;2-3H,1H2
InChIKeyGNRMAASAAQZFMU-UHFFFAOYSA-N
XLogP16.27
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.30
LogP ≤ 516.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-14-(prop-2-enylamino)tetradecan-1-ol
CID 101801960
2-[[2-(Hydroxymethyl)octadec-9-enylamino]methyl]octadec-9-en-1-ol
CID 54274440
(Z)-3-[[[(Z)-2-(2-hydroxyethyl)octadec-9-enyl]amino]methyl]nonadec-10-en-1-ol
CID 87113579
N-methyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecan-1-amine
CID 87174254
9-(6-Hydroxyhexylamino)-4-prop-2-enylnon-1-en-4-ol
CID 87685811
(Z)-3-[[(Z)-1-hydroxy-2-methylicos-11-en-3-yl]amino]-2-methylicos-11-en-1-ol
CID 88304720
(Z)-2-[[[(Z)-2-(hydroxymethyl)octadec-9-enyl]amino]methyl]octadec-9-en-1-ol
CID 88697551
1-(3-Hydroxypropylamino)-2-methylnon-8-en-1-ol
CID 123988888
Methyl bis(hydroxyethyl)oleylammonium chloride
CID 131714241
3-[(Z)-17-(methylamino)heptadec-8-enyl]pentane-1,5-diol
CID 131714242
N-(8-decan-2-yloxynon-8-enyl)-11-octylnonadecan-1-amine
CID 132156682
3-[17-(Methylamino)heptadec-8-enyl]pentane-1,5-diol
CID 154241886

Frequently Asked Questions

What is the IUPAC name of ethenol;N-hept-6-enyl-9-hexylpentadecan-1-amine;7-(3-methoxypropyl)tridecane?
The IUPAC name of ethenol;N-hept-6-enyl-9-hexylpentadecan-1-amine;7-(3-methoxypropyl)tridecane (CID 168892067) is ethenol;N-hept-6-enyl-9-hexylpentadecan-1-amine;7-(3-methoxypropyl)tridecane.
What is the SMILES notation for ethenol;N-hept-6-enyl-9-hexylpentadecan-1-amine;7-(3-methoxypropyl)tridecane?
The canonical SMILES for ethenol;N-hept-6-enyl-9-hexylpentadecan-1-amine;7-(3-methoxypropyl)tridecane is C=CCCCCCNCCCCCCCCC(CCCCCC)CCCCCC.C=CO.CCCCCCC(CCCCCC)CCCOC.
What is the InChIKey of ethenol;N-hept-6-enyl-9-hexylpentadecan-1-amine;7-(3-methoxypropyl)tridecane?
The InChIKey is GNRMAASAAQZFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H57N.C17H36O.C2H4O/c1-4-7-10-16-21-26-29-27-22-17-14-13-15-20-25-28(23-18-11-8-5-2)24-19-12-9-6-3;1-4-6-8-10-13-17(15-12-16-18-3)14-11-9-7-5-2;1-2-3/h4,28-29H,1,5-27H2,2-3H3;17H,4-16H2,1-3H3;2-3H,1H2.
What are the key properties of ethenol;N-hept-6-enyl-9-hexylpentadecan-1-amine;7-(3-methoxypropyl)tridecane?
ethenol;N-hept-6-enyl-9-hexylpentadecan-1-amine;7-(3-methoxypropyl)tridecane has a molecular weight of 708.30 g/mol, XLogP of 16.27, 39 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenol;N-hept-6-enyl-9-hexylpentadecan-1-amine;7-(3-methoxypropyl)tridecane is sourced from PubChem (CID 168892067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).