N-[2-(1,2-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide

C33H18N3O+ — CID 20748346

IUPACN-[2-(1,2-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)NCC[N+]1(C)CCN=C1C
InChIInChI=1S/C33H17N3O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-33(37)35-29-31-36(3)30-28-34-32(36)2/h28-31H2,1-3H3/p+1
InChIKeyCRCVNYWYMLHBPB-UHFFFAOYSA-O
MW472.53 g/mol
LogP0.04
Rot. Bonds3

About N-[2-(1,2-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide

N-[2-(1,2-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide (PubChem CID 20748346) has the molecular formula C33H18N3O+ and a molecular weight of 472.53 g/mol. Its IUPAC name is N-[2-(1,2-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide.

Molecular Properties

Compound NameN-[2-(1,2-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide
PubChem CID20748346
Molecular FormulaC33H18N3O+
Molecular Weight472.53 g/mol
Exact Mass472.14
IUPAC NameN-[2-(1,2-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)NCC[N+]1(C)CCN=C1C
InChIInChI=1S/C33H17N3O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-33(37)35-29-31-36(3)30-28-34-32(36)2/h28-31H2,1-3H3/p+1
InChIKeyCRCVNYWYMLHBPB-UHFFFAOYSA-O
XLogP0.04
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 50.04
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-(1,2-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide?
The IUPAC name of N-[2-(1,2-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide (CID 20748346) is N-[2-(1,2-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide.
What is the SMILES notation for N-[2-(1,2-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide?
The canonical SMILES for N-[2-(1,2-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide is CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)NCC[N+]1(C)CCN=C1C.
What is the InChIKey of N-[2-(1,2-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide?
The InChIKey is CRCVNYWYMLHBPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H17N3O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-33(37)35-29-31-36(3)30-28-34-32(36)2/h28-31H2,1-3H3/p+1.
What are the key properties of N-[2-(1,2-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide?
N-[2-(1,2-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide has a molecular weight of 472.53 g/mol, XLogP of 0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,2-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide is sourced from PubChem (CID 20748346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).