N,N-dimethyl-5,6-bis(octadec-9-enoxy)hexan-1-amine

C44H87NO2 — CID 54340394

IUPACN,N-dimethyl-5,6-bis(octadec-9-enoxy)hexan-1-amine
SMILESCCCCCCCCC=CCCCCCCCCOCC(CCCCN(C)C)OCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C44H87NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-41-46-43-44(39-35-36-40-45(3)4)47-42-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,44H,5-18,23-43H2,1-4H3
InChIKeyTYNHYHPWDBRQOE-UHFFFAOYSA-N
MW662.19 g/mol
LogP14.20
Rot. Bonds40

About N,N-dimethyl-5,6-bis(octadec-9-enoxy)hexan-1-amine

N,N-dimethyl-5,6-bis(octadec-9-enoxy)hexan-1-amine (PubChem CID 54340394) has the molecular formula C44H87NO2 and a molecular weight of 662.19 g/mol. Its IUPAC name is N,N-dimethyl-5,6-bis(octadec-9-enoxy)hexan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-5,6-bis(octadec-9-enoxy)hexan-1-amine
PubChem CID54340394
Molecular FormulaC44H87NO2
Molecular Weight662.19 g/mol
Exact Mass661.67
IUPAC NameN,N-dimethyl-5,6-bis(octadec-9-enoxy)hexan-1-amine
SMILESCCCCCCCCC=CCCCCCCCCOCC(CCCCN(C)C)OCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C44H87NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-41-46-43-44(39-35-36-40-45(3)4)47-42-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,44H,5-18,23-43H2,1-4H3
InChIKeyTYNHYHPWDBRQOE-UHFFFAOYSA-N
XLogP14.20
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds40
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.19
LogP ≤ 514.20
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'}

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Related Compounds

5-[2-(heptadeca-8,11-dienoxymethyl)-3-octadeca-9,12-dienoxypropoxy]-N,N-dimethyl-4-octadeca-9,12-dienoxypentan-1-amine
CID 123895154
3,4-bis[(9Z,12Z)-hexadeca-9,12-dienoxy]-N,N-dimethylbutan-1-amine
CID 164815643
(2R)-N,N-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine
CID 97102276
2-[2-[2-[2-[4-(dimethylamino)-2-[(Z)-octadec-9-enoxy]butoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 11505020
1-(2-dodecoxydecoxy)dodecane
CID 175347971
N,N-dimethyl-2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine
CID 71611856
N,N-dimethyl-2-[(3-nonadeca-9,13-dienoxy-2-octadeca-9,12-dienoxypropyl)disulfanyl]ethanamine
CID 123704923
3-heptadeca-9,12-dienoxy-2-hexoxy-N,N-dimethylpropan-1-amine
CID 123603884
N,N-dimethyl-2-[(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl]oxyethanamine
CID 54674315
2,3-bis(octadec-9-enoxy)propyl 3-(dimethylamino)propanoate
CID 54294856
3-heptadecan-9-yloxy-N,N-dimethylpropan-1-amine
CID 140938522
N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine
CID 87173676

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5,6-bis(octadec-9-enoxy)hexan-1-amine?
The IUPAC name of N,N-dimethyl-5,6-bis(octadec-9-enoxy)hexan-1-amine (CID 54340394) is N,N-dimethyl-5,6-bis(octadec-9-enoxy)hexan-1-amine.
What is the SMILES notation for N,N-dimethyl-5,6-bis(octadec-9-enoxy)hexan-1-amine?
The canonical SMILES for N,N-dimethyl-5,6-bis(octadec-9-enoxy)hexan-1-amine is CCCCCCCCC=CCCCCCCCCOCC(CCCCN(C)C)OCCCCCCCCC=CCCCCCCCC.
What is the InChIKey of N,N-dimethyl-5,6-bis(octadec-9-enoxy)hexan-1-amine?
The InChIKey is TYNHYHPWDBRQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H87NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-41-46-43-44(39-35-36-40-45(3)4)47-42-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,44H,5-18,23-43H2,1-4H3.
What are the key properties of N,N-dimethyl-5,6-bis(octadec-9-enoxy)hexan-1-amine?
N,N-dimethyl-5,6-bis(octadec-9-enoxy)hexan-1-amine has a molecular weight of 662.19 g/mol, XLogP of 14.20, 40 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5,6-bis(octadec-9-enoxy)hexan-1-amine is sourced from PubChem (CID 54340394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).