N,N-dimethyl-2-[2-methyl-2-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoxy]-1,3-dioxolan-4-yl]ethanamine

C46H85NO3 — CID 58069697

IUPACN,N-dimethyl-2-[2-methyl-2-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoxy]-1,3-dioxolan-4-yl]ethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)COC1(C)OCC(CCN(C)C)O1
InChIInChI=1S/C46H85NO3/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-44(42-48-46(3)49-43-45(50-46)40-41-47(4)5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,44-45H,6-13,18-19,24-43H2,1-5H3/b16-14-,17-15-,22-20-,23-21-
InChIKeyRHQHIIKMJQWJCZ-ZPPAUJSGSA-N
MW700.19 g/mol
LogP14.07
Rot. Bonds36

About N,N-dimethyl-2-[2-methyl-2-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoxy]-1,3-dioxolan-4-yl]ethanamine

N,N-dimethyl-2-[2-methyl-2-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoxy]-1,3-dioxolan-4-yl]ethanamine (PubChem CID 58069697) has the molecular formula C46H85NO3 and a molecular weight of 700.19 g/mol. Its IUPAC name is N,N-dimethyl-2-[2-methyl-2-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoxy]-1,3-dioxolan-4-yl]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[2-methyl-2-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoxy]-1,3-dioxolan-4-yl]ethanamine
PubChem CID58069697
Molecular FormulaC46H85NO3
Molecular Weight700.19 g/mol
Exact Mass699.65
IUPAC NameN,N-dimethyl-2-[2-methyl-2-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoxy]-1,3-dioxolan-4-yl]ethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)COC1(C)OCC(CCN(C)C)O1
InChIInChI=1S/C46H85NO3/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-44(42-48-46(3)49-43-45(50-46)40-41-47(4)5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,44-45H,6-13,18-19,24-43H2,1-5H3/b16-14-,17-15-,22-20-,23-21-
InChIKeyRHQHIIKMJQWJCZ-ZPPAUJSGSA-N
XLogP14.07
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.19
LogP ≤ 514.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-dimethyl-2-[2-methyl-2-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoxy]-1,3-dioxolan-4-yl]ethanamine?
The IUPAC name of N,N-dimethyl-2-[2-methyl-2-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoxy]-1,3-dioxolan-4-yl]ethanamine (CID 58069697) is N,N-dimethyl-2-[2-methyl-2-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoxy]-1,3-dioxolan-4-yl]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[2-methyl-2-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoxy]-1,3-dioxolan-4-yl]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[2-methyl-2-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoxy]-1,3-dioxolan-4-yl]ethanamine is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)COC1(C)OCC(CCN(C)C)O1.
What is the InChIKey of N,N-dimethyl-2-[2-methyl-2-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoxy]-1,3-dioxolan-4-yl]ethanamine?
The InChIKey is RHQHIIKMJQWJCZ-ZPPAUJSGSA-N. The full InChI is InChI=1S/C46H85NO3/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-44(42-48-46(3)49-43-45(50-46)40-41-47(4)5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,44-45H,6-13,18-19,24-43H2,1-5H3/b16-14-,17-15-,22-20-,23-21-.
What are the key properties of N,N-dimethyl-2-[2-methyl-2-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoxy]-1,3-dioxolan-4-yl]ethanamine?
N,N-dimethyl-2-[2-methyl-2-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoxy]-1,3-dioxolan-4-yl]ethanamine has a molecular weight of 700.19 g/mol, XLogP of 14.07, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[2-methyl-2-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoxy]-1,3-dioxolan-4-yl]ethanamine is sourced from PubChem (CID 58069697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).