N,N-dimethyl-4-[(2-octadeca-9,12-dienyl-2-octadec-9-enyl-1,3-dioxolan-4-yl)methyl]cyclohexan-1-amine

C48H89NO2 — CID 76686341

IUPACN,N-dimethyl-4-[(2-octadeca-9,12-dienyl-2-octadec-9-enyl-1,3-dioxolan-4-yl)methyl]cyclohexan-1-amine
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCCCCCCCC)OCC(CC2CCC(N(C)C)CC2)O1
InChIInChI=1S/C48H89NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-48(50-44-47(51-48)43-45-37-39-46(40-38-45)49(3)4)42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,19-22,45-47H,5-12,14,16-18,23-44H2,1-4H3
InChIKeyHYTFSXPBZFSAPM-UHFFFAOYSA-N
MW712.24 g/mol
LogP15.24
Rot. Bonds34

About N,N-dimethyl-4-[(2-octadeca-9,12-dienyl-2-octadec-9-enyl-1,3-dioxolan-4-yl)methyl]cyclohexan-1-amine

N,N-dimethyl-4-[(2-octadeca-9,12-dienyl-2-octadec-9-enyl-1,3-dioxolan-4-yl)methyl]cyclohexan-1-amine (PubChem CID 76686341) has the molecular formula C48H89NO2 and a molecular weight of 712.24 g/mol. Its IUPAC name is N,N-dimethyl-4-[(2-octadeca-9,12-dienyl-2-octadec-9-enyl-1,3-dioxolan-4-yl)methyl]cyclohexan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-4-[(2-octadeca-9,12-dienyl-2-octadec-9-enyl-1,3-dioxolan-4-yl)methyl]cyclohexan-1-amine
PubChem CID76686341
Molecular FormulaC48H89NO2
Molecular Weight712.24 g/mol
Exact Mass711.69
IUPAC NameN,N-dimethyl-4-[(2-octadeca-9,12-dienyl-2-octadec-9-enyl-1,3-dioxolan-4-yl)methyl]cyclohexan-1-amine
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCCCCCCCC)OCC(CC2CCC(N(C)C)CC2)O1
InChIInChI=1S/C48H89NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-48(50-44-47(51-48)43-45-37-39-46(40-38-45)49(3)4)42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,19-22,45-47H,5-12,14,16-18,23-44H2,1-4H3
InChIKeyHYTFSXPBZFSAPM-UHFFFAOYSA-N
XLogP15.24
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.24
LogP ≤ 515.24
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-4-[(2-octadeca-9,12-dienyl-2-octadec-9-enyl-1,3-dioxolan-4-yl)methyl]cyclohexan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

1-[(3aR,5R,7aS)-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 46219399
2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-N,N-dimethyl-1,4-dioxaspiro[4.5]decan-8-amine
CID 46219888
3-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylpropan-1-amine
CID 46219997
5-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylpentan-1-amine
CID 58069566
2-[4,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]-2-propyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine
CID 58069570
2-[4,4-bis[(8Z,11Z)-heptadeca-8,11-dienoxy]cyclohexyl]-N,N-dimethylethanamine
CID 58069577
1-[(3aR,5S,7aS)-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 58069631
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
3-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpyrrolidine
CID 58069749
N,N-dimethyl-4-[[2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]methyl]cyclohexan-1-amine
CID 58069814
3-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclopentan-1-amine
CID 58069832
1-methyl-4-[[2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]methyl]piperidine
CID 58069848

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(2-octadeca-9,12-dienyl-2-octadec-9-enyl-1,3-dioxolan-4-yl)methyl]cyclohexan-1-amine?
The IUPAC name of N,N-dimethyl-4-[(2-octadeca-9,12-dienyl-2-octadec-9-enyl-1,3-dioxolan-4-yl)methyl]cyclohexan-1-amine (CID 76686341) is N,N-dimethyl-4-[(2-octadeca-9,12-dienyl-2-octadec-9-enyl-1,3-dioxolan-4-yl)methyl]cyclohexan-1-amine.
What is the SMILES notation for N,N-dimethyl-4-[(2-octadeca-9,12-dienyl-2-octadec-9-enyl-1,3-dioxolan-4-yl)methyl]cyclohexan-1-amine?
The canonical SMILES for N,N-dimethyl-4-[(2-octadeca-9,12-dienyl-2-octadec-9-enyl-1,3-dioxolan-4-yl)methyl]cyclohexan-1-amine is CCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCCCCCCCC)OCC(CC2CCC(N(C)C)CC2)O1.
What is the InChIKey of N,N-dimethyl-4-[(2-octadeca-9,12-dienyl-2-octadec-9-enyl-1,3-dioxolan-4-yl)methyl]cyclohexan-1-amine?
The InChIKey is HYTFSXPBZFSAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H89NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-48(50-44-47(51-48)43-45-37-39-46(40-38-45)49(3)4)42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,19-22,45-47H,5-12,14,16-18,23-44H2,1-4H3.
What are the key properties of N,N-dimethyl-4-[(2-octadeca-9,12-dienyl-2-octadec-9-enyl-1,3-dioxolan-4-yl)methyl]cyclohexan-1-amine?
N,N-dimethyl-4-[(2-octadeca-9,12-dienyl-2-octadec-9-enyl-1,3-dioxolan-4-yl)methyl]cyclohexan-1-amine has a molecular weight of 712.24 g/mol, XLogP of 15.24, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(2-octadeca-9,12-dienyl-2-octadec-9-enyl-1,3-dioxolan-4-yl)methyl]cyclohexan-1-amine is sourced from PubChem (CID 76686341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).