2-[2-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]ethyl]guanidine

C45H84N4O2 — CID 76686253

IUPAC2-[2-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]ethyl]guanidine
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OCC(CCN(C)CCN=C(N)N)O1
InChIInChI=1S/C45H84N4O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-45(50-42-43(51-45)36-40-49(3)41-39-48-44(46)47)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,43H,4-11,16-17,22-42H2,1-3H3,(H4,46,47,48)
InChIKeyJGCWMCRYIWKFEG-UHFFFAOYSA-N
MW713.19 g/mol
LogP12.10
Rot. Bonds36

About 2-[2-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]ethyl]guanidine

2-[2-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]ethyl]guanidine (PubChem CID 76686253) has the molecular formula C45H84N4O2 and a molecular weight of 713.19 g/mol. Its IUPAC name is 2-[2-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]ethyl]guanidine
PubChem CID76686253
Molecular FormulaC45H84N4O2
Molecular Weight713.19 g/mol
Exact Mass712.66
IUPAC Name2-[2-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]ethyl]guanidine
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OCC(CCN(C)CCN=C(N)N)O1
InChIInChI=1S/C45H84N4O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-45(50-42-43(51-45)36-40-49(3)41-39-48-44(46)47)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,43H,4-11,16-17,22-42H2,1-3H3,(H4,46,47,48)
InChIKeyJGCWMCRYIWKFEG-UHFFFAOYSA-N
XLogP12.10
TPSA86.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.19
LogP ≤ 512.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[2-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]ethyl]guanidine with MolForge

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Related Compounds

2-[2-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl-methylamino]ethyl]guanidine
CID 58069475
2-[2,2-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
CID 166138256
2-[2-hexadecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
CID 67477805
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
N,N-diethyl-2-[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine
CID 68661838
2-[(9Z,12Z)-icosa-9,12-dienyl]-2-[(5Z,8Z)-pentadeca-5,8-dienyl]-4-propyl-1,3-dioxolane
CID 134393906
2-[2-[(6Z,9Z)-octadeca-6,9-dienyl]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]-1,3-dioxolan-4-yl]ethanol
CID 70807768
2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethanol
CID 68524458
2-[2-dodecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine
CID 168848863
2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]-N-methyl-N-(pyridin-4-ylmethyl)ethanamine
CID 76686072
(2,5-dioxopyrrolidin-1-yl) 6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoate
CID 88586181

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]ethyl]guanidine?
The IUPAC name of 2-[2-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]ethyl]guanidine (CID 76686253) is 2-[2-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]ethyl]guanidine.
What is the SMILES notation for 2-[2-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]ethyl]guanidine?
The canonical SMILES for 2-[2-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]ethyl]guanidine is CCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OCC(CCN(C)CCN=C(N)N)O1.
What is the InChIKey of 2-[2-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]ethyl]guanidine?
The InChIKey is JGCWMCRYIWKFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H84N4O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-45(50-42-43(51-45)36-40-49(3)41-39-48-44(46)47)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,43H,4-11,16-17,22-42H2,1-3H3,(H4,46,47,48).
What are the key properties of 2-[2-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]ethyl]guanidine?
2-[2-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]ethyl]guanidine has a molecular weight of 713.19 g/mol, XLogP of 12.10, 36 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]ethyl]guanidine is sourced from PubChem (CID 76686253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).