[1-(2-aminoethyl)-2-pentadecyl-4,5-dihydroimidazol-1-ium-1-yl] (Z)-octadec-9-enoate

C38H74N3O2+ — CID 88752819

IUPAC[1-(2-aminoethyl)-2-pentadecyl-4,5-dihydroimidazol-1-ium-1-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O[N+]1(CCN)CCN=C1CCCCCCCCCCCCCCC
InChIInChI=1S/C38H74N3O2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(42)43-41(35-33-39)36-34-40-37(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18H,3-16,19-36,39H2,1-2H3/q+1/b18-17-
InChIKeyGYZOIOLAHIEUPD-ZCXUNETKSA-N
MW605.03 g/mol
LogP11.15
Rot. Bonds32

About [1-(2-aminoethyl)-2-pentadecyl-4,5-dihydroimidazol-1-ium-1-yl] (Z)-octadec-9-enoate

[1-(2-aminoethyl)-2-pentadecyl-4,5-dihydroimidazol-1-ium-1-yl] (Z)-octadec-9-enoate (PubChem CID 88752819) has the molecular formula C38H74N3O2+ and a molecular weight of 605.03 g/mol. Its IUPAC name is [1-(2-aminoethyl)-2-pentadecyl-4,5-dihydroimidazol-1-ium-1-yl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[1-(2-aminoethyl)-2-pentadecyl-4,5-dihydroimidazol-1-ium-1-yl] (Z)-octadec-9-enoate
PubChem CID88752819
Molecular FormulaC38H74N3O2+
Molecular Weight605.03 g/mol
Exact Mass604.58
IUPAC Name[1-(2-aminoethyl)-2-pentadecyl-4,5-dihydroimidazol-1-ium-1-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O[N+]1(CCN)CCN=C1CCCCCCCCCCCCCCC
InChIInChI=1S/C38H74N3O2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(42)43-41(35-33-39)36-34-40-37(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18H,3-16,19-36,39H2,1-2H3/q+1/b18-17-
InChIKeyGYZOIOLAHIEUPD-ZCXUNETKSA-N
XLogP11.15
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.03
LogP ≤ 511.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [1-(2-aminoethyl)-2-pentadecyl-4,5-dihydroimidazol-1-ium-1-yl] (Z)-octadec-9-enoate with MolForge

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Launch Full Analysis

Related Compounds

2-[1-ethyl-2-[(E)-henicos-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330758
2-[1-ethyl-2-[(E)-heptadec-6-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330333
2-[1-ethyl-2-[(E)-henicos-12-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330761
N-[2-[1-ethyl-2-[(E)-henicos-11-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331930
N-[2-[1-ethyl-2-[(E)-icos-6-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331810
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
2-(2-dodecyl-1-octadec-9-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol chloride
CID 66926309
2-aminoethyl hexadec-9-enoate
CID 57126191
2-aminoethyl (Z)-hexadec-9-enoate
CID 175168836
1-(1-methyl-2-octadec-9-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
CID 162083258

Frequently Asked Questions

What is the IUPAC name of [1-(2-aminoethyl)-2-pentadecyl-4,5-dihydroimidazol-1-ium-1-yl] (Z)-octadec-9-enoate?
The IUPAC name of [1-(2-aminoethyl)-2-pentadecyl-4,5-dihydroimidazol-1-ium-1-yl] (Z)-octadec-9-enoate (CID 88752819) is [1-(2-aminoethyl)-2-pentadecyl-4,5-dihydroimidazol-1-ium-1-yl] (Z)-octadec-9-enoate.
What is the SMILES notation for [1-(2-aminoethyl)-2-pentadecyl-4,5-dihydroimidazol-1-ium-1-yl] (Z)-octadec-9-enoate?
The canonical SMILES for [1-(2-aminoethyl)-2-pentadecyl-4,5-dihydroimidazol-1-ium-1-yl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)O[N+]1(CCN)CCN=C1CCCCCCCCCCCCCCC.
What is the InChIKey of [1-(2-aminoethyl)-2-pentadecyl-4,5-dihydroimidazol-1-ium-1-yl] (Z)-octadec-9-enoate?
The InChIKey is GYZOIOLAHIEUPD-ZCXUNETKSA-N. The full InChI is InChI=1S/C38H74N3O2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(42)43-41(35-33-39)36-34-40-37(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18H,3-16,19-36,39H2,1-2H3/q+1/b18-17-.
What are the key properties of [1-(2-aminoethyl)-2-pentadecyl-4,5-dihydroimidazol-1-ium-1-yl] (Z)-octadec-9-enoate?
[1-(2-aminoethyl)-2-pentadecyl-4,5-dihydroimidazol-1-ium-1-yl] (Z)-octadec-9-enoate has a molecular weight of 605.03 g/mol, XLogP of 11.15, 32 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-aminoethyl)-2-pentadecyl-4,5-dihydroimidazol-1-ium-1-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 88752819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).