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

C32H16N3O+ — CID 20748348

IUPACN-[2-(1,2-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]pentacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)NCC[N+]1(C)CCN=C1C
InChIInChI=1S/C32H15N3O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32(36)34-28-30-35(3)29-27-33-31(35)2/h1H,27-30H2,2-3H3/p+1
InChIKeyHRCNEYCFOIFJAK-UHFFFAOYSA-O
MW458.50 g/mol
LogP-0.35
Rot. Bonds3

About N-[2-(1,2-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]pentacosa-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]pentacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide (PubChem CID 20748348) has the molecular formula C32H16N3O+ and a molecular weight of 458.50 g/mol. Its IUPAC name is N-[2-(1,2-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]pentacosa-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]pentacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide
PubChem CID20748348
Molecular FormulaC32H16N3O+
Molecular Weight458.50 g/mol
Exact Mass458.13
IUPAC NameN-[2-(1,2-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]pentacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)NCC[N+]1(C)CCN=C1C
InChIInChI=1S/C32H15N3O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32(36)34-28-30-35(3)29-27-33-31(35)2/h1H,27-30H2,2-3H3/p+1
InChIKeyHRCNEYCFOIFJAK-UHFFFAOYSA-O
XLogP-0.35
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 5-0.35
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]pentacosa-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]pentacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide (CID 20748348) is N-[2-(1,2-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]pentacosa-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]pentacosa-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]pentacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide is C#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]pentacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide?
The InChIKey is HRCNEYCFOIFJAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H15N3O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32(36)34-28-30-35(3)29-27-33-31(35)2/h1H,27-30H2,2-3H3/p+1.
What are the key properties of N-[2-(1,2-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]pentacosa-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]pentacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide has a molecular weight of 458.50 g/mol, XLogP of -0.35, 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]pentacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide is sourced from PubChem (CID 20748348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).