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

C48H89NO2 — CID 58069814

IUPACN,N-dimethyl-4-[[2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]methyl]cyclohexan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\CCCCCCCC)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/b15-13-,21-19-,22-20-
InChIKeyHYTFSXPBZFSAPM-YVFFZHSKSA-N
MW712.24 g/mol
LogP15.24
Rot. Bonds34

About 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

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 (PubChem CID 58069814) has the molecular formula C48H89NO2 and a molecular weight of 712.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,N-dimethyl-4-[[2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]methyl]cyclohexan-1-amine
PubChem CID58069814
Molecular FormulaC48H89NO2
Molecular Weight712.24 g/mol
Exact Mass711.69
IUPAC NameN,N-dimethyl-4-[[2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]methyl]cyclohexan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\CCCCCCCC)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/b15-13-,21-19-,22-20-
InChIKeyHYTFSXPBZFSAPM-YVFFZHSKSA-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-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]methyl]cyclohexan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\CCCCCCCC)OCC(CC2CCC(N(C)C)CC2)O1.
What is the InChIKey of 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?
The InChIKey is HYTFSXPBZFSAPM-YVFFZHSKSA-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/b15-13-,21-19-,22-20-.
What are the key properties of 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?
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 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-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]methyl]cyclohexan-1-amine is sourced from PubChem (CID 58069814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).