N,N-dimethyl-2-[2-(9-methylheptadecyl)-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]ethanamine

C43H85NO2 — CID 134268658

IUPACN,N-dimethyl-2-[2-(9-methylheptadecyl)-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]ethanamine
SMILESCCCCCCCC/C=C\CCCCCCCCC1(CCCCCCCCC(C)CCCCCCCC)OCC(CCN(C)C)O1
InChIInChI=1S/C43H85NO2/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-24-28-32-37-43(45-40-42(46-43)36-39-44(4)5)38-33-29-25-23-27-31-35-41(3)34-30-26-13-11-9-7-2/h17-18,41-42H,6-16,19-40H2,1-5H3/b18-17-
InChIKeyVZPVDQGWYQONDP-ZCXUNETKSA-N
MW648.16 g/mol
LogP13.98
Rot. Bonds35

About N,N-dimethyl-2-[2-(9-methylheptadecyl)-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]ethanamine

N,N-dimethyl-2-[2-(9-methylheptadecyl)-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]ethanamine (PubChem CID 134268658) has the molecular formula C43H85NO2 and a molecular weight of 648.16 g/mol. Its IUPAC name is N,N-dimethyl-2-[2-(9-methylheptadecyl)-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[2-(9-methylheptadecyl)-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]ethanamine
PubChem CID134268658
Molecular FormulaC43H85NO2
Molecular Weight648.16 g/mol
Exact Mass647.66
IUPAC NameN,N-dimethyl-2-[2-(9-methylheptadecyl)-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]ethanamine
SMILESCCCCCCCC/C=C\CCCCCCCCC1(CCCCCCCCC(C)CCCCCCCC)OCC(CCN(C)C)O1
InChIInChI=1S/C43H85NO2/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-24-28-32-37-43(45-40-42(46-43)36-39-44(4)5)38-33-29-25-23-27-31-35-41(3)34-30-26-13-11-9-7-2/h17-18,41-42H,6-16,19-40H2,1-5H3/b18-17-
InChIKeyVZPVDQGWYQONDP-ZCXUNETKSA-N
XLogP13.98
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.16
LogP ≤ 513.98
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-2-[2-(9-methylheptadecyl)-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]ethanamine with MolForge

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Launch Full Analysis

Related Compounds

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
2-[2,2-bis[8,8-bis(octylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine;ethane
CID 166138282
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-[2,2-bis[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
CID 54596994
2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
CID 170382432
1-[(4S)-2,2-bis[(8Z,10Z)-hexadeca-8,10-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylmethanamine
CID 46187857
2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethanol
CID 68524458
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

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[2-(9-methylheptadecyl)-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]ethanamine?
The IUPAC name of N,N-dimethyl-2-[2-(9-methylheptadecyl)-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]ethanamine (CID 134268658) is N,N-dimethyl-2-[2-(9-methylheptadecyl)-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[2-(9-methylheptadecyl)-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[2-(9-methylheptadecyl)-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]ethanamine is CCCCCCCC/C=C\CCCCCCCCC1(CCCCCCCCC(C)CCCCCCCC)OCC(CCN(C)C)O1.
What is the InChIKey of N,N-dimethyl-2-[2-(9-methylheptadecyl)-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]ethanamine?
The InChIKey is VZPVDQGWYQONDP-ZCXUNETKSA-N. The full InChI is InChI=1S/C43H85NO2/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-24-28-32-37-43(45-40-42(46-43)36-39-44(4)5)38-33-29-25-23-27-31-35-41(3)34-30-26-13-11-9-7-2/h17-18,41-42H,6-16,19-40H2,1-5H3/b18-17-.
What are the key properties of N,N-dimethyl-2-[2-(9-methylheptadecyl)-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]ethanamine?
N,N-dimethyl-2-[2-(9-methylheptadecyl)-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]ethanamine has a molecular weight of 648.16 g/mol, XLogP of 13.98, 35 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-(9-methylheptadecyl)-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]ethanamine is sourced from PubChem (CID 134268658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).