N,N-dimethyl-2-[(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl]oxyethanamine

C39H73NO — CID 54674315

IUPACN,N-dimethyl-2-[(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl]oxyethanamine
SMILESCCCC/C=C/C/C=C/CCCCCCCCC(CCCCCCC/C=C/C/C=C/CCCCC)OCCN(C)C
InChIInChI=1S/C39H73NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(41-38-37-40(3)4)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h11,13-14,16-17,19-20,22,39H,5-10,12,15,18,21,23-38H2,1-4H3/b13-11+,16-14+,19-17+,22-20+
InChIKeyOLWVTMUWQDSOQK-VCXHTEFYSA-N
MW572.02 g/mol
LogP12.56
Rot. Bonds32

About N,N-dimethyl-2-[(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl]oxyethanamine

N,N-dimethyl-2-[(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl]oxyethanamine (PubChem CID 54674315) has the molecular formula C39H73NO and a molecular weight of 572.02 g/mol. Its IUPAC name is N,N-dimethyl-2-[(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl]oxyethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl]oxyethanamine
PubChem CID54674315
Molecular FormulaC39H73NO
Molecular Weight572.02 g/mol
Exact Mass571.57
IUPAC NameN,N-dimethyl-2-[(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl]oxyethanamine
SMILESCCCC/C=C/C/C=C/CCCCCCCCC(CCCCCCC/C=C/C/C=C/CCCCC)OCCN(C)C
InChIInChI=1S/C39H73NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(41-38-37-40(3)4)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h11,13-14,16-17,19-20,22,39H,5-10,12,15,18,21,23-38H2,1-4H3/b13-11+,16-14+,19-17+,22-20+
InChIKeyOLWVTMUWQDSOQK-VCXHTEFYSA-N
XLogP12.56
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.02
LogP ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-2-[(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl]oxyethanamine with MolForge

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Related Compounds

3,4-bis[(9Z,12Z)-hexadeca-9,12-dienoxy]-N,N-dimethylbutan-1-amine
CID 164815643
N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-1-amine
CID 53339124
N,N-dimethyl-5,6-bis(octadec-9-enoxy)hexan-1-amine
CID 54340394
N-[(5E,8Z,27Z,30Z)-hexatriaconta-5,8,27,30-tetraen-18-yl]peroxy-N',N'-dimethylethane-1,2-diamine
CID 130350685
2-(dimethylamino)ethyl [(5Z,8Z,27Z,30Z)-pentatriaconta-5,8,27,30-tetraen-18-yl] phosphate
CID 168800483
5-[2-(heptadeca-8,11-dienoxymethyl)-3-octadeca-9,12-dienoxypropoxy]-N,N-dimethyl-4-octadeca-9,12-dienoxypentan-1-amine
CID 123895154
(15Z,18Z)-N,N-dimethyl-6-octadeca-9,12-dienyltetracosa-15,18-dien-1-amine
CID 171447799
3-heptadecan-9-yloxy-N,N-dimethylpropan-1-amine
CID 140938522
3-(dimethylamino)propyl [(24Z,27Z)-tritriaconta-24,27-dien-16-yl] carbonate
CID 156666470
3-heptadeca-9,12-dienoxy-2-hexoxy-N,N-dimethylpropan-1-amine
CID 123603884
[3-(dimethylamino)propyl-methylamino]-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxymethanol
CID 155096988
[(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate
CID 166138288

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl]oxyethanamine?
The IUPAC name of N,N-dimethyl-2-[(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl]oxyethanamine (CID 54674315) is N,N-dimethyl-2-[(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl]oxyethanamine.
What is the SMILES notation for N,N-dimethyl-2-[(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl]oxyethanamine?
The canonical SMILES for N,N-dimethyl-2-[(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl]oxyethanamine is CCCC/C=C/C/C=C/CCCCCCCCC(CCCCCCC/C=C/C/C=C/CCCCC)OCCN(C)C.
What is the InChIKey of N,N-dimethyl-2-[(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl]oxyethanamine?
The InChIKey is OLWVTMUWQDSOQK-VCXHTEFYSA-N. The full InChI is InChI=1S/C39H73NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(41-38-37-40(3)4)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h11,13-14,16-17,19-20,22,39H,5-10,12,15,18,21,23-38H2,1-4H3/b13-11+,16-14+,19-17+,22-20+.
What are the key properties of N,N-dimethyl-2-[(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl]oxyethanamine?
N,N-dimethyl-2-[(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl]oxyethanamine has a molecular weight of 572.02 g/mol, XLogP of 12.56, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl]oxyethanamine is sourced from PubChem (CID 54674315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).