1-[2,2-bis[(9E,12E)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N,N-dimethylmethanamine

C43H79NO2 — CID 45376980

IUPAC1-[2,2-bis[(9E,12E)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N,N-dimethylmethanamine
SMILESCCCCC/C=C/C/C=C/CCCCCCCCC1(CCCCCCCC/C=C/C/C=C/CCCCC)OCC(CN(C)C)CO1
InChIInChI=1S/C43H79NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(45-40-42(41-46-43)39-44(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42H,5-12,17-18,23-41H2,1-4H3/b15-13+,16-14+,21-19+,22-20+
InChIKeyKCBAYDCNRMMPRM-SKHCUOGJSA-N
MW642.11 g/mol
LogP13.31
Rot. Bonds32

About 1-[2,2-bis[(9E,12E)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N,N-dimethylmethanamine

1-[2,2-bis[(9E,12E)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N,N-dimethylmethanamine (PubChem CID 45376980) has the molecular formula C43H79NO2 and a molecular weight of 642.11 g/mol. Its IUPAC name is 1-[2,2-bis[(9E,12E)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[2,2-bis[(9E,12E)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N,N-dimethylmethanamine
PubChem CID45376980
Molecular FormulaC43H79NO2
Molecular Weight642.11 g/mol
Exact Mass641.61
IUPAC Name1-[2,2-bis[(9E,12E)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N,N-dimethylmethanamine
SMILESCCCCC/C=C/C/C=C/CCCCCCCCC1(CCCCCCCC/C=C/C/C=C/CCCCC)OCC(CN(C)C)CO1
InChIInChI=1S/C43H79NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(45-40-42(41-46-43)39-44(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42H,5-12,17-18,23-41H2,1-4H3/b15-13+,16-14+,21-19+,22-20+
InChIKeyKCBAYDCNRMMPRM-SKHCUOGJSA-N
XLogP13.31
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.11
LogP ≤ 513.31
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 1-[2,2-bis[(9E,12E)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N,N-dimethylmethanamine with MolForge

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Related Compounds

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
4-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxan-5-yl]-N,N-dimethylbutan-1-amine
CID 76830280
2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N-methylethanamine
CID 155439873
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
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
3-[2,2-bis[(9E,12E)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylpropan-1-amine
CID 171042821
5-(5-methylheptyl)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxane
CID 130235971
1-[(4S)-2,2-bis[(8Z,10Z)-hexadeca-8,10-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylmethanamine
CID 46187857
2-[(9Z,12Z)-icosa-9,12-dienyl]-2-[(5Z,8Z)-pentadeca-5,8-dienyl]-4-propyl-1,3-dioxolane
CID 134393906
1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylmethanamine;bis([2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl-trimethylazanium);iodomethane;methane;chloride;iodide
CID 159708470

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis[(9E,12E)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[2,2-bis[(9E,12E)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N,N-dimethylmethanamine (CID 45376980) is 1-[2,2-bis[(9E,12E)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[2,2-bis[(9E,12E)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[2,2-bis[(9E,12E)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N,N-dimethylmethanamine is CCCCC/C=C/C/C=C/CCCCCCCCC1(CCCCCCCC/C=C/C/C=C/CCCCC)OCC(CN(C)C)CO1.
What is the InChIKey of 1-[2,2-bis[(9E,12E)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N,N-dimethylmethanamine?
The InChIKey is KCBAYDCNRMMPRM-SKHCUOGJSA-N. The full InChI is InChI=1S/C43H79NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(45-40-42(41-46-43)39-44(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42H,5-12,17-18,23-41H2,1-4H3/b15-13+,16-14+,21-19+,22-20+.
What are the key properties of 1-[2,2-bis[(9E,12E)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N,N-dimethylmethanamine?
1-[2,2-bis[(9E,12E)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N,N-dimethylmethanamine has a molecular weight of 642.11 g/mol, XLogP of 13.31, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-bis[(9E,12E)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 45376980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).