3-octadecoxy-2-tetradecoxypropan-1-amine

C35H73NO2 — CID 10209091

IUPAC3-octadecoxy-2-tetradecoxypropan-1-amine
SMILESCCCCCCCCCCCCCCCCCCOCC(CN)OCCCCCCCCCCCCCC
InChIInChI=1S/C35H73NO2/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-37-34-35(33-36)38-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h35H,3-34,36H2,1-2H3
InChIKeyTTWDNBUZPXVWEB-UHFFFAOYSA-N
MW539.97 g/mol
LogP11.31
Rot. Bonds34

About 3-octadecoxy-2-tetradecoxypropan-1-amine

3-octadecoxy-2-tetradecoxypropan-1-amine (PubChem CID 10209091) has the molecular formula C35H73NO2 and a molecular weight of 539.97 g/mol. Its IUPAC name is 3-octadecoxy-2-tetradecoxypropan-1-amine.

Molecular Properties

Compound Name3-octadecoxy-2-tetradecoxypropan-1-amine
PubChem CID10209091
Molecular FormulaC35H73NO2
Molecular Weight539.97 g/mol
Exact Mass539.56
IUPAC Name3-octadecoxy-2-tetradecoxypropan-1-amine
SMILESCCCCCCCCCCCCCCCCCCOCC(CN)OCCCCCCCCCCCCCC
InChIInChI=1S/C35H73NO2/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-37-34-35(33-36)38-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h35H,3-34,36H2,1-2H3
InChIKeyTTWDNBUZPXVWEB-UHFFFAOYSA-N
XLogP11.31
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.97
LogP ≤ 511.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-dodecoxy-3-hexadecoxypropan-1-amine
CID 10299682
2-hexadecoxy-3-tetradecoxypropan-1-amine
CID 11827343
2-dodecoxy-3-octadec-9-enoxypropan-1-amine
CID 73078793
2-dodecoxy-3-[(E)-octadec-9-enoxy]propan-1-amine
CID 10142240
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
3-hexadecoxy-2-methoxypropan-1-amine
CID 14992264
1-(2-dodecoxydecoxy)dodecane
CID 175347971
1-[(2S)-2-octadecoxypentoxy]octadecane
CID 173435478
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

Frequently Asked Questions

What is the IUPAC name of 3-octadecoxy-2-tetradecoxypropan-1-amine?
The IUPAC name of 3-octadecoxy-2-tetradecoxypropan-1-amine (CID 10209091) is 3-octadecoxy-2-tetradecoxypropan-1-amine.
What is the SMILES notation for 3-octadecoxy-2-tetradecoxypropan-1-amine?
The canonical SMILES for 3-octadecoxy-2-tetradecoxypropan-1-amine is CCCCCCCCCCCCCCCCCCOCC(CN)OCCCCCCCCCCCCCC.
What is the InChIKey of 3-octadecoxy-2-tetradecoxypropan-1-amine?
The InChIKey is TTWDNBUZPXVWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H73NO2/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-37-34-35(33-36)38-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h35H,3-34,36H2,1-2H3.
What are the key properties of 3-octadecoxy-2-tetradecoxypropan-1-amine?
3-octadecoxy-2-tetradecoxypropan-1-amine has a molecular weight of 539.97 g/mol, XLogP of 11.31, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadecoxy-2-tetradecoxypropan-1-amine is sourced from PubChem (CID 10209091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).