N-[2-(1-ethyl-2,5-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)propyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide

C32H24N3O+ — CID 20748350

IUPACN-[2-(1-ethyl-2,5-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)propyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)NCC(C)[N+]1(CC)C(C)=NCC1C
InChIInChI=1S/C32H23N3O/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32(36)34-28-30(4)35(7-2)29(3)27-33-31(35)5/h29-30H,7,27-28H2,1-5H3/p+1
InChIKeyZLZXTOMZAVCRLE-UHFFFAOYSA-O
MW466.56 g/mol
LogP1.20
Rot. Bonds4

About N-[2-(1-ethyl-2,5-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)propyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide

N-[2-(1-ethyl-2,5-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)propyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide (PubChem CID 20748350) has the molecular formula C32H24N3O+ and a molecular weight of 466.56 g/mol. Its IUPAC name is N-[2-(1-ethyl-2,5-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)propyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide.

Molecular Properties

Compound NameN-[2-(1-ethyl-2,5-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)propyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide
PubChem CID20748350
Molecular FormulaC32H24N3O+
Molecular Weight466.56 g/mol
Exact Mass466.19
IUPAC NameN-[2-(1-ethyl-2,5-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)propyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)NCC(C)[N+]1(CC)C(C)=NCC1C
InChIInChI=1S/C32H23N3O/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32(36)34-28-30(4)35(7-2)29(3)27-33-31(35)5/h29-30H,7,27-28H2,1-5H3/p+1
InChIKeyZLZXTOMZAVCRLE-UHFFFAOYSA-O
XLogP1.20
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-ethyl-2,5-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)propyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide?
The IUPAC name of N-[2-(1-ethyl-2,5-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)propyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide (CID 20748350) is N-[2-(1-ethyl-2,5-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)propyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide.
What is the SMILES notation for N-[2-(1-ethyl-2,5-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)propyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide?
The canonical SMILES for N-[2-(1-ethyl-2,5-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)propyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide is CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)NCC(C)[N+]1(CC)C(C)=NCC1C.
What is the InChIKey of N-[2-(1-ethyl-2,5-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)propyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide?
The InChIKey is ZLZXTOMZAVCRLE-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H23N3O/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32(36)34-28-30(4)35(7-2)29(3)27-33-31(35)5/h29-30H,7,27-28H2,1-5H3/p+1.
What are the key properties of N-[2-(1-ethyl-2,5-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)propyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide?
N-[2-(1-ethyl-2,5-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)propyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide has a molecular weight of 466.56 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-ethyl-2,5-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)propyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide is sourced from PubChem (CID 20748350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).