2-(2-hexoxy-3-octoxypropoxy)-N-methyl-3-octoxypropan-1-amine;methane

C31H69NO4 — CID 160767602

IUPAC2-(2-hexoxy-3-octoxypropoxy)-N-methyl-3-octoxypropan-1-amine;methane
SMILESC.C.CCCCCCCCOCC(CNC)OCC(COCCCCCCCC)OCCCCCC
InChIInChI=1S/C29H61NO4.2CH4/c1-5-8-11-14-16-18-21-31-25-28(24-30-4)34-27-29(33-23-20-13-10-7-3)26-32-22-19-17-15-12-9-6-2;;/h28-30H,5-27H2,1-4H3;2*1H4
InChIKeyRYWQYASGNQJUAY-UHFFFAOYSA-N
MW519.90 g/mol
LogP8.58
Rot. Bonds29

About 2-(2-hexoxy-3-octoxypropoxy)-N-methyl-3-octoxypropan-1-amine;methane

2-(2-hexoxy-3-octoxypropoxy)-N-methyl-3-octoxypropan-1-amine;methane (PubChem CID 160767602) has the molecular formula C31H69NO4 and a molecular weight of 519.90 g/mol. Its IUPAC name is 2-(2-hexoxy-3-octoxypropoxy)-N-methyl-3-octoxypropan-1-amine;methane.

Molecular Properties

Compound Name2-(2-hexoxy-3-octoxypropoxy)-N-methyl-3-octoxypropan-1-amine;methane
PubChem CID160767602
Molecular FormulaC31H69NO4
Molecular Weight519.90 g/mol
Exact Mass519.52
IUPAC Name2-(2-hexoxy-3-octoxypropoxy)-N-methyl-3-octoxypropan-1-amine;methane
SMILESC.C.CCCCCCCCOCC(CNC)OCC(COCCCCCCCC)OCCCCCC
InChIInChI=1S/C29H61NO4.2CH4/c1-5-8-11-14-16-18-21-31-25-28(24-30-4)34-27-29(33-23-20-13-10-7-3)26-32-22-19-17-15-12-9-6-2;;/h28-30H,5-27H2,1-4H3;2*1H4
InChIKeyRYWQYASGNQJUAY-UHFFFAOYSA-N
XLogP8.58
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.90
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-didodecoxy-N-methylpropan-1-amine
CID 170032981
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
N-methyl-2,3-dipropoxypropan-1-amine
CID 21133087
2-(1,3-dioctoxypropan-2-yloxy)ethanol
CID 132520295
3-hexadecoxy-2-tetradecoxypropan-1-ol
CID 57128111
(2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol
CID 100932836
(2R)-3-hexadecoxy-2-octoxypropan-1-ol
CID 87800892
N'-(2,3-dihexadecoxypropyl)-N-[2-[2-(2,3-dihexadecoxypropylamino)ethylamino]ethyl]butane-1,4-diamine
CID 122684129
1-(1,3-dioctoxypropan-2-yloxy)-3-octoxypropan-2-ol
CID 87462950
3-hexadecoxy-2-octadecoxypropan-1-ol;phosphane
CID 174930808
2,3-dihexadecoxypropan-1-ol;phosphane
CID 174353548

Frequently Asked Questions

What is the IUPAC name of 2-(2-hexoxy-3-octoxypropoxy)-N-methyl-3-octoxypropan-1-amine;methane?
The IUPAC name of 2-(2-hexoxy-3-octoxypropoxy)-N-methyl-3-octoxypropan-1-amine;methane (CID 160767602) is 2-(2-hexoxy-3-octoxypropoxy)-N-methyl-3-octoxypropan-1-amine;methane.
What is the SMILES notation for 2-(2-hexoxy-3-octoxypropoxy)-N-methyl-3-octoxypropan-1-amine;methane?
The canonical SMILES for 2-(2-hexoxy-3-octoxypropoxy)-N-methyl-3-octoxypropan-1-amine;methane is C.C.CCCCCCCCOCC(CNC)OCC(COCCCCCCCC)OCCCCCC.
What is the InChIKey of 2-(2-hexoxy-3-octoxypropoxy)-N-methyl-3-octoxypropan-1-amine;methane?
The InChIKey is RYWQYASGNQJUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H61NO4.2CH4/c1-5-8-11-14-16-18-21-31-25-28(24-30-4)34-27-29(33-23-20-13-10-7-3)26-32-22-19-17-15-12-9-6-2;;/h28-30H,5-27H2,1-4H3;2*1H4.
What are the key properties of 2-(2-hexoxy-3-octoxypropoxy)-N-methyl-3-octoxypropan-1-amine;methane?
2-(2-hexoxy-3-octoxypropoxy)-N-methyl-3-octoxypropan-1-amine;methane has a molecular weight of 519.90 g/mol, XLogP of 8.58, 29 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hexoxy-3-octoxypropoxy)-N-methyl-3-octoxypropan-1-amine;methane is sourced from PubChem (CID 160767602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).