N-[2-[3-ethyl-2-[(E)-hexadec-11-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide

C25H48N3O+ — CID 101331475

IUPACN-[2-[3-ethyl-2-[(E)-hexadec-11-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
SMILESCCCC/C=C/CCCCCCCCCCC1NC=C[N+]1(CC)CCNC(C)=O
InChIInChI=1S/C25H47N3O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-27-21-23-28(25,5-2)22-20-26-24(3)29/h8-9,21,23,25,27H,4-7,10-20,22H2,1-3H3/p+1/b9-8+
InChIKeyRBEGNRXWQXTOGE-CMDGGOBGSA-O
MW406.68 g/mol
LogP6.01
Rot. Bonds18

About N-[2-[3-ethyl-2-[(E)-hexadec-11-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide

N-[2-[3-ethyl-2-[(E)-hexadec-11-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide (PubChem CID 101331475) has the molecular formula C25H48N3O+ and a molecular weight of 406.68 g/mol. Its IUPAC name is N-[2-[3-ethyl-2-[(E)-hexadec-11-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[3-ethyl-2-[(E)-hexadec-11-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
PubChem CID101331475
Molecular FormulaC25H48N3O+
Molecular Weight406.68 g/mol
Exact Mass406.38
IUPAC NameN-[2-[3-ethyl-2-[(E)-hexadec-11-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
SMILESCCCC/C=C/CCCCCCCCCCC1NC=C[N+]1(CC)CCNC(C)=O
InChIInChI=1S/C25H47N3O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-27-21-23-28(25,5-2)22-20-26-24(3)29/h8-9,21,23,25,27H,4-7,10-20,22H2,1-3H3/p+1/b9-8+
InChIKeyRBEGNRXWQXTOGE-CMDGGOBGSA-O
XLogP6.01
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.68
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

N-[2-[3-ethyl-2-[(E)-henicos-13-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101332012
N-[2-[3-ethyl-2-[(E)-tetradec-5-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331297
N-[2-[3-ethyl-2-[(E)-heptadec-4-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331563
N-[2-[3-ethyl-2-[(E)-nonadec-17-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331784
2-[3-ethyl-2-[(E)-heptadec-8-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330397
2-[3-ethyl-2-[(E)-icos-9-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330719
2-[3-ethyl-2-[(E)-nonadec-7-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330604
2-[3-ethyl-2-[(E)-tridec-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330055
2-[3-ethyl-2-[(E)-heptadec-4-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330393
2-[3-ethyl-2-[(E)-tetradec-3-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330129
2-[3-ethyl-2-[(E)-nonadec-3-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330600
2-[3-ethyl-2-[(E)-hexadec-13-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330311

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-ethyl-2-[(E)-hexadec-11-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide?
The IUPAC name of N-[2-[3-ethyl-2-[(E)-hexadec-11-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide (CID 101331475) is N-[2-[3-ethyl-2-[(E)-hexadec-11-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[3-ethyl-2-[(E)-hexadec-11-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[3-ethyl-2-[(E)-hexadec-11-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide is CCCC/C=C/CCCCCCCCCCC1NC=C[N+]1(CC)CCNC(C)=O.
What is the InChIKey of N-[2-[3-ethyl-2-[(E)-hexadec-11-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide?
The InChIKey is RBEGNRXWQXTOGE-CMDGGOBGSA-O. The full InChI is InChI=1S/C25H47N3O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-27-21-23-28(25,5-2)22-20-26-24(3)29/h8-9,21,23,25,27H,4-7,10-20,22H2,1-3H3/p+1/b9-8+.
What are the key properties of N-[2-[3-ethyl-2-[(E)-hexadec-11-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide?
N-[2-[3-ethyl-2-[(E)-hexadec-11-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide has a molecular weight of 406.68 g/mol, XLogP of 6.01, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-ethyl-2-[(E)-hexadec-11-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide is sourced from PubChem (CID 101331475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).