N,N-dimethyl-2-octadeca-9,12-dienoxy-3-trityloxypropan-1-amine

C42H59NO2 — CID 76749824

IUPACN,N-dimethyl-2-octadeca-9,12-dienoxy-3-trityloxypropan-1-amine
SMILESCCCCCC=CCC=CCCCCCCCCOC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)CN(C)C
InChIInChI=1S/C42H59NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-35-44-41(36-43(2)3)37-45-42(38-29-22-19-23-30-38,39-31-24-20-25-32-39)40-33-26-21-27-34-40/h8-9,11-12,19-27,29-34,41H,4-7,10,13-18,28,35-37H2,1-3H3
InChIKeyHJZNNLXSZOBDGY-UHFFFAOYSA-N
MW609.94 g/mol
LogP10.76
Rot. Bonds24

About N,N-dimethyl-2-octadeca-9,12-dienoxy-3-trityloxypropan-1-amine

N,N-dimethyl-2-octadeca-9,12-dienoxy-3-trityloxypropan-1-amine (PubChem CID 76749824) has the molecular formula C42H59NO2 and a molecular weight of 609.94 g/mol. Its IUPAC name is N,N-dimethyl-2-octadeca-9,12-dienoxy-3-trityloxypropan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-2-octadeca-9,12-dienoxy-3-trityloxypropan-1-amine
PubChem CID76749824
Molecular FormulaC42H59NO2
Molecular Weight609.94 g/mol
Exact Mass609.45
IUPAC NameN,N-dimethyl-2-octadeca-9,12-dienoxy-3-trityloxypropan-1-amine
SMILESCCCCCC=CCC=CCCCCCCCCOC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)CN(C)C
InChIInChI=1S/C42H59NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-35-44-41(36-43(2)3)37-45-42(38-29-22-19-23-30-38,39-31-24-20-25-32-39)40-33-26-21-27-34-40/h8-9,11-12,19-27,29-34,41H,4-7,10,13-18,28,35-37H2,1-3H3
InChIKeyHJZNNLXSZOBDGY-UHFFFAOYSA-N
XLogP10.76
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.94
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 68663211
N,N-dimethyl-2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine
CID 71611856
[3,4-bis[(Z)-octadec-9-enoxy]butoxy-diphenylmethyl]benzene
CID 100961937
3-heptadeca-9,12-dienoxy-2-hexoxy-N,N-dimethylpropan-1-amine
CID 123603884
2,3-bis(icosa-4,7,10,13-tetraenoxy)-N,N-dimethylpropan-1-amine
CID 76702087
[[(2R)-3-hexadecoxy-2-hex-3-enoxypropoxy]-diphenylmethyl]benzene
CID 67327525
(2R)-N,N-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine
CID 97102276
[[(5R,8Z,11Z,14Z)-5-(methoxymethoxy)icosa-8,11,14-trienoxy]-diphenylmethyl]benzene
CID 11039245
N-(2-pentoxy-3-trityloxypropyl)dodecanamide
CID 11093112
N-(2-nonoxy-3-trityloxypropyl)tetradecanamide
CID 10941402
N-(2-nonadecoxy-3-trityloxypropyl)octadecanamide
CID 10876654
N-(2-heptoxy-3-trityloxypropyl)dodecanamide
CID 11734758

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-octadeca-9,12-dienoxy-3-trityloxypropan-1-amine?
The IUPAC name of N,N-dimethyl-2-octadeca-9,12-dienoxy-3-trityloxypropan-1-amine (CID 76749824) is N,N-dimethyl-2-octadeca-9,12-dienoxy-3-trityloxypropan-1-amine.
What is the SMILES notation for N,N-dimethyl-2-octadeca-9,12-dienoxy-3-trityloxypropan-1-amine?
The canonical SMILES for N,N-dimethyl-2-octadeca-9,12-dienoxy-3-trityloxypropan-1-amine is CCCCCC=CCC=CCCCCCCCCOC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)CN(C)C.
What is the InChIKey of N,N-dimethyl-2-octadeca-9,12-dienoxy-3-trityloxypropan-1-amine?
The InChIKey is HJZNNLXSZOBDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H59NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-35-44-41(36-43(2)3)37-45-42(38-29-22-19-23-30-38,39-31-24-20-25-32-39)40-33-26-21-27-34-40/h8-9,11-12,19-27,29-34,41H,4-7,10,13-18,28,35-37H2,1-3H3.
What are the key properties of N,N-dimethyl-2-octadeca-9,12-dienoxy-3-trityloxypropan-1-amine?
N,N-dimethyl-2-octadeca-9,12-dienoxy-3-trityloxypropan-1-amine has a molecular weight of 609.94 g/mol, XLogP of 10.76, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-octadeca-9,12-dienoxy-3-trityloxypropan-1-amine is sourced from PubChem (CID 76749824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).