N,N,4-trimethyl-6,7-bis[(9Z,12Z)-octadeca-9,12-dienoxy]heptan-1-amine

C46H87NO2 — CID 58385513

IUPACN,N,4-trimethyl-6,7-bis[(9Z,12Z)-octadeca-9,12-dienoxy]heptan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(CC(C)CCCN(C)C)OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C46H87NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41-48-44-46(43-45(3)39-38-40-47(4)5)49-42-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,45-46H,6-13,18-19,24-44H2,1-5H3/b16-14-,17-15-,22-20-,23-21-
InChIKeyWOMPNUMHMOHBNO-ZPPAUJSGSA-N
MW686.21 g/mol
LogP14.38
Rot. Bonds39

About N,N,4-trimethyl-6,7-bis[(9Z,12Z)-octadeca-9,12-dienoxy]heptan-1-amine

N,N,4-trimethyl-6,7-bis[(9Z,12Z)-octadeca-9,12-dienoxy]heptan-1-amine (PubChem CID 58385513) has the molecular formula C46H87NO2 and a molecular weight of 686.21 g/mol. Its IUPAC name is N,N,4-trimethyl-6,7-bis[(9Z,12Z)-octadeca-9,12-dienoxy]heptan-1-amine.

Molecular Properties

Compound NameN,N,4-trimethyl-6,7-bis[(9Z,12Z)-octadeca-9,12-dienoxy]heptan-1-amine
PubChem CID58385513
Molecular FormulaC46H87NO2
Molecular Weight686.21 g/mol
Exact Mass685.67
IUPAC NameN,N,4-trimethyl-6,7-bis[(9Z,12Z)-octadeca-9,12-dienoxy]heptan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(CC(C)CCCN(C)C)OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C46H87NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41-48-44-46(43-45(3)39-38-40-47(4)5)49-42-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,45-46H,6-13,18-19,24-44H2,1-5H3/b16-14-,17-15-,22-20-,23-21-
InChIKeyWOMPNUMHMOHBNO-ZPPAUJSGSA-N
XLogP14.38
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.21
LogP ≤ 514.38
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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Frequently Asked Questions

What is the IUPAC name of N,N,4-trimethyl-6,7-bis[(9Z,12Z)-octadeca-9,12-dienoxy]heptan-1-amine?
The IUPAC name of N,N,4-trimethyl-6,7-bis[(9Z,12Z)-octadeca-9,12-dienoxy]heptan-1-amine (CID 58385513) is N,N,4-trimethyl-6,7-bis[(9Z,12Z)-octadeca-9,12-dienoxy]heptan-1-amine.
What is the SMILES notation for N,N,4-trimethyl-6,7-bis[(9Z,12Z)-octadeca-9,12-dienoxy]heptan-1-amine?
The canonical SMILES for N,N,4-trimethyl-6,7-bis[(9Z,12Z)-octadeca-9,12-dienoxy]heptan-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCOCC(CC(C)CCCN(C)C)OCCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of N,N,4-trimethyl-6,7-bis[(9Z,12Z)-octadeca-9,12-dienoxy]heptan-1-amine?
The InChIKey is WOMPNUMHMOHBNO-ZPPAUJSGSA-N. The full InChI is InChI=1S/C46H87NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41-48-44-46(43-45(3)39-38-40-47(4)5)49-42-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,45-46H,6-13,18-19,24-44H2,1-5H3/b16-14-,17-15-,22-20-,23-21-.
What are the key properties of N,N,4-trimethyl-6,7-bis[(9Z,12Z)-octadeca-9,12-dienoxy]heptan-1-amine?
N,N,4-trimethyl-6,7-bis[(9Z,12Z)-octadeca-9,12-dienoxy]heptan-1-amine has a molecular weight of 686.21 g/mol, XLogP of 14.38, 39 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,4-trimethyl-6,7-bis[(9Z,12Z)-octadeca-9,12-dienoxy]heptan-1-amine is sourced from PubChem (CID 58385513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).