N,N-dimethyl-2-[2-(3-methylpentyl)-4,5-bis(octadeca-9,12-dienyl)-1,3-dioxolan-2-yl]ethanamine

C49H91NO2 — CID 90979834

IUPACN,N-dimethyl-2-[2-(3-methylpentyl)-4,5-bis(octadeca-9,12-dienyl)-1,3-dioxolan-2-yl]ethanamine
SMILESCCCCCC=CCC=CCCCCCCCCC1OC(CCC(C)CC)(CCN(C)C)OC1CCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C49H91NO2/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47-48(52-49(51-47,44-45-50(5)6)43-42-46(4)9-3)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h16-19,22-25,46-48H,7-15,20-21,26-45H2,1-6H3
InChIKeyQBMSSUZEYULROU-UHFFFAOYSA-N
MW726.27 g/mol
LogP15.65
Rot. Bonds37

About N,N-dimethyl-2-[2-(3-methylpentyl)-4,5-bis(octadeca-9,12-dienyl)-1,3-dioxolan-2-yl]ethanamine

N,N-dimethyl-2-[2-(3-methylpentyl)-4,5-bis(octadeca-9,12-dienyl)-1,3-dioxolan-2-yl]ethanamine (PubChem CID 90979834) has the molecular formula C49H91NO2 and a molecular weight of 726.27 g/mol. Its IUPAC name is N,N-dimethyl-2-[2-(3-methylpentyl)-4,5-bis(octadeca-9,12-dienyl)-1,3-dioxolan-2-yl]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[2-(3-methylpentyl)-4,5-bis(octadeca-9,12-dienyl)-1,3-dioxolan-2-yl]ethanamine
PubChem CID90979834
Molecular FormulaC49H91NO2
Molecular Weight726.27 g/mol
Exact Mass725.70
IUPAC NameN,N-dimethyl-2-[2-(3-methylpentyl)-4,5-bis(octadeca-9,12-dienyl)-1,3-dioxolan-2-yl]ethanamine
SMILESCCCCCC=CCC=CCCCCCCCCC1OC(CCC(C)CC)(CCN(C)C)OC1CCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C49H91NO2/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47-48(52-49(51-47,44-45-50(5)6)43-42-46(4)9-3)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h16-19,22-25,46-48H,7-15,20-21,26-45H2,1-6H3
InChIKeyQBMSSUZEYULROU-UHFFFAOYSA-N
XLogP15.65
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.27
LogP ≤ 515.65
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'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[2-(3-methylpentyl)-4,5-bis(octadeca-9,12-dienyl)-1,3-dioxolan-2-yl]ethanamine?
The IUPAC name of N,N-dimethyl-2-[2-(3-methylpentyl)-4,5-bis(octadeca-9,12-dienyl)-1,3-dioxolan-2-yl]ethanamine (CID 90979834) is N,N-dimethyl-2-[2-(3-methylpentyl)-4,5-bis(octadeca-9,12-dienyl)-1,3-dioxolan-2-yl]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[2-(3-methylpentyl)-4,5-bis(octadeca-9,12-dienyl)-1,3-dioxolan-2-yl]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[2-(3-methylpentyl)-4,5-bis(octadeca-9,12-dienyl)-1,3-dioxolan-2-yl]ethanamine is CCCCCC=CCC=CCCCCCCCCC1OC(CCC(C)CC)(CCN(C)C)OC1CCCCCCCCC=CCC=CCCCCC.
What is the InChIKey of N,N-dimethyl-2-[2-(3-methylpentyl)-4,5-bis(octadeca-9,12-dienyl)-1,3-dioxolan-2-yl]ethanamine?
The InChIKey is QBMSSUZEYULROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H91NO2/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47-48(52-49(51-47,44-45-50(5)6)43-42-46(4)9-3)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h16-19,22-25,46-48H,7-15,20-21,26-45H2,1-6H3.
What are the key properties of N,N-dimethyl-2-[2-(3-methylpentyl)-4,5-bis(octadeca-9,12-dienyl)-1,3-dioxolan-2-yl]ethanamine?
N,N-dimethyl-2-[2-(3-methylpentyl)-4,5-bis(octadeca-9,12-dienyl)-1,3-dioxolan-2-yl]ethanamine has a molecular weight of 726.27 g/mol, XLogP of 15.65, 37 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[2-(3-methylpentyl)-4,5-bis(octadeca-9,12-dienyl)-1,3-dioxolan-2-yl]ethanamine is sourced from PubChem (CID 90979834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).