N-[2-(4,5-dihydro-1H-imidazol-3-ium-3-yl)icosan-2-yl]octadec-9-enamide

C41H80N3O+ — CID 54069228

IUPACN-[2-(4,5-dihydro-1H-imidazol-3-ium-3-yl)icosan-2-yl]octadec-9-enamide
SMILESCCCCCCCCC=CCCCCCCCC(=O)NC(C)(CCCCCCCCCCCCCCCCCC)[N+]1=CNCC1
InChIInChI=1S/C41H79N3O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(3,44-38-37-42-39-44)43-40(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h19,21,39H,4-18,20,22-38H2,1-3H3,(H,43,45)/p+1
InChIKeyMFFBRTWDBORHJK-UHFFFAOYSA-O
MW631.11 g/mol
LogP12.15
Rot. Bonds34

About N-[2-(4,5-dihydro-1H-imidazol-3-ium-3-yl)icosan-2-yl]octadec-9-enamide

N-[2-(4,5-dihydro-1H-imidazol-3-ium-3-yl)icosan-2-yl]octadec-9-enamide (PubChem CID 54069228) has the molecular formula C41H80N3O+ and a molecular weight of 631.11 g/mol. Its IUPAC name is N-[2-(4,5-dihydro-1H-imidazol-3-ium-3-yl)icosan-2-yl]octadec-9-enamide.

Molecular Properties

Compound NameN-[2-(4,5-dihydro-1H-imidazol-3-ium-3-yl)icosan-2-yl]octadec-9-enamide
PubChem CID54069228
Molecular FormulaC41H80N3O+
Molecular Weight631.11 g/mol
Exact Mass630.63
IUPAC NameN-[2-(4,5-dihydro-1H-imidazol-3-ium-3-yl)icosan-2-yl]octadec-9-enamide
SMILESCCCCCCCCC=CCCCCCCCC(=O)NC(C)(CCCCCCCCCCCCCCCCCC)[N+]1=CNCC1
InChIInChI=1S/C41H79N3O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(3,44-38-37-42-39-44)43-40(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h19,21,39H,4-18,20,22-38H2,1-3H3,(H,43,45)/p+1
InChIKeyMFFBRTWDBORHJK-UHFFFAOYSA-O
XLogP12.15
TPSA44.14 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.11
LogP ≤ 512.15
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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,5-dihydro-1H-imidazol-3-ium-3-yl)icosan-2-yl]octadec-9-enamide?
The IUPAC name of N-[2-(4,5-dihydro-1H-imidazol-3-ium-3-yl)icosan-2-yl]octadec-9-enamide (CID 54069228) is N-[2-(4,5-dihydro-1H-imidazol-3-ium-3-yl)icosan-2-yl]octadec-9-enamide.
What is the SMILES notation for N-[2-(4,5-dihydro-1H-imidazol-3-ium-3-yl)icosan-2-yl]octadec-9-enamide?
The canonical SMILES for N-[2-(4,5-dihydro-1H-imidazol-3-ium-3-yl)icosan-2-yl]octadec-9-enamide is CCCCCCCCC=CCCCCCCCC(=O)NC(C)(CCCCCCCCCCCCCCCCCC)[N+]1=CNCC1.
What is the InChIKey of N-[2-(4,5-dihydro-1H-imidazol-3-ium-3-yl)icosan-2-yl]octadec-9-enamide?
The InChIKey is MFFBRTWDBORHJK-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H79N3O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(3,44-38-37-42-39-44)43-40(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h19,21,39H,4-18,20,22-38H2,1-3H3,(H,43,45)/p+1.
What are the key properties of N-[2-(4,5-dihydro-1H-imidazol-3-ium-3-yl)icosan-2-yl]octadec-9-enamide?
N-[2-(4,5-dihydro-1H-imidazol-3-ium-3-yl)icosan-2-yl]octadec-9-enamide has a molecular weight of 631.11 g/mol, XLogP of 12.15, 34 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,5-dihydro-1H-imidazol-3-ium-3-yl)icosan-2-yl]octadec-9-enamide is sourced from PubChem (CID 54069228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).