N,N-dimethyl-1-[2-[(Z)-12-methyloctadec-9-enyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]methanamine

C44H83NO2 — CID 139380831

IUPACN,N-dimethyl-1-[2-[(Z)-12-methyloctadec-9-enyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]methanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\CC(C)CCCCCC)OCC(CN(C)C)CO1
InChIInChI=1S/C44H83NO2/c1-6-8-10-12-13-14-15-16-17-18-19-20-23-26-29-33-37-44(46-40-43(41-47-44)39-45(4)5)38-34-30-27-24-21-22-25-28-32-36-42(3)35-31-11-9-7-2/h13-14,16-17,28,32,42-43H,6-12,15,18-27,29-31,33-41H2,1-5H3/b14-13-,17-16-,32-28-
InChIKeyKRXQKSLZAAZFRA-FTUBUOIWSA-N
MW658.15 g/mol
LogP13.78
Rot. Bonds33

About N,N-dimethyl-1-[2-[(Z)-12-methyloctadec-9-enyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]methanamine

N,N-dimethyl-1-[2-[(Z)-12-methyloctadec-9-enyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]methanamine (PubChem CID 139380831) has the molecular formula C44H83NO2 and a molecular weight of 658.15 g/mol. Its IUPAC name is N,N-dimethyl-1-[2-[(Z)-12-methyloctadec-9-enyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[2-[(Z)-12-methyloctadec-9-enyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]methanamine
PubChem CID139380831
Molecular FormulaC44H83NO2
Molecular Weight658.15 g/mol
Exact Mass657.64
IUPAC NameN,N-dimethyl-1-[2-[(Z)-12-methyloctadec-9-enyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]methanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\CC(C)CCCCCC)OCC(CN(C)C)CO1
InChIInChI=1S/C44H83NO2/c1-6-8-10-12-13-14-15-16-17-18-19-20-23-26-29-33-37-44(46-40-43(41-47-44)39-45(4)5)38-34-30-27-24-21-22-25-28-32-36-42(3)35-31-11-9-7-2/h13-14,16-17,28,32,42-43H,6-12,15,18-27,29-31,33-41H2,1-5H3/b14-13-,17-16-,32-28-
InChIKeyKRXQKSLZAAZFRA-FTUBUOIWSA-N
XLogP13.78
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.15
LogP ≤ 513.78
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'}

Analyze N,N-dimethyl-1-[2-[(Z)-12-methyloctadec-9-enyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]methanamine with MolForge

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Related Compounds

1-[2,2-bis[(9E,12E)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N,N-dimethylmethanamine
CID 45376980
5-(5-methylheptyl)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxane
CID 130235971
4-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxan-5-yl]-N,N-dimethylbutan-1-amine
CID 76830280
1-[(3aS,5S,7aR)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-N,N-dimethylmethanamine
CID 71466927
N,N-dimethyl-2-[2-(9-methylheptadecyl)-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]ethanamine
CID 134268658
2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N-methylethanamine
CID 155439873
(E)-10-methyloctadec-7-ene
CID 173194246
4-[(Z)-9-methylheptadec-11-enyl]-4-[(9Z,12Z)-octadeca-9,12-dienyl]cyclohexan-1-one
CID 130459222
2-[2-hexadecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
CID 67477805
2-[2,2-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
CID 166138256
N,N-dimethyl-2-(2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolan-4-yl)ethanamine
CID 76686125
(6Z,27Z,30Z)-9-methylhexatriaconta-6,27,30-triene-18,18-diol
CID 143992012

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[2-[(Z)-12-methyloctadec-9-enyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[2-[(Z)-12-methyloctadec-9-enyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]methanamine (CID 139380831) is N,N-dimethyl-1-[2-[(Z)-12-methyloctadec-9-enyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[2-[(Z)-12-methyloctadec-9-enyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[2-[(Z)-12-methyloctadec-9-enyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]methanamine is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\CC(C)CCCCCC)OCC(CN(C)C)CO1.
What is the InChIKey of N,N-dimethyl-1-[2-[(Z)-12-methyloctadec-9-enyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]methanamine?
The InChIKey is KRXQKSLZAAZFRA-FTUBUOIWSA-N. The full InChI is InChI=1S/C44H83NO2/c1-6-8-10-12-13-14-15-16-17-18-19-20-23-26-29-33-37-44(46-40-43(41-47-44)39-45(4)5)38-34-30-27-24-21-22-25-28-32-36-42(3)35-31-11-9-7-2/h13-14,16-17,28,32,42-43H,6-12,15,18-27,29-31,33-41H2,1-5H3/b14-13-,17-16-,32-28-.
What are the key properties of N,N-dimethyl-1-[2-[(Z)-12-methyloctadec-9-enyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]methanamine?
N,N-dimethyl-1-[2-[(Z)-12-methyloctadec-9-enyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]methanamine has a molecular weight of 658.15 g/mol, XLogP of 13.78, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[2-[(Z)-12-methyloctadec-9-enyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]methanamine is sourced from PubChem (CID 139380831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).