3-heptadecan-2-yl-2-octacosan-12-yl-1H-imidazol-3-ium

C48H95N2+ — CID 91103413

IUPAC3-heptadecan-2-yl-2-octacosan-12-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCC)c1[nH]cc[n+]1C(C)CCCCCCCCCCCCCCC
InChIInChI=1S/C48H94N2/c1-5-8-11-14-17-20-22-24-26-28-31-34-37-40-43-47(42-39-36-33-29-19-16-13-10-7-3)48-49-44-45-50(48)46(4)41-38-35-32-30-27-25-23-21-18-15-12-9-6-2/h44-47H,5-43H2,1-4H3/p+1
InChIKeyXBIOCNFJZYGTJX-UHFFFAOYSA-O
MW700.30 g/mol
LogP17.22
Rot. Bonds41

About 3-heptadecan-2-yl-2-octacosan-12-yl-1H-imidazol-3-ium

3-heptadecan-2-yl-2-octacosan-12-yl-1H-imidazol-3-ium (PubChem CID 91103413) has the molecular formula C48H95N2+ and a molecular weight of 700.30 g/mol. Its IUPAC name is 3-heptadecan-2-yl-2-octacosan-12-yl-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-heptadecan-2-yl-2-octacosan-12-yl-1H-imidazol-3-ium
PubChem CID91103413
Molecular FormulaC48H95N2+
Molecular Weight700.30 g/mol
Exact Mass699.75
IUPAC Name3-heptadecan-2-yl-2-octacosan-12-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCC)c1[nH]cc[n+]1C(C)CCCCCCCCCCCCCCC
InChIInChI=1S/C48H94N2/c1-5-8-11-14-17-20-22-24-26-28-31-34-37-40-43-47(42-39-36-33-29-19-16-13-10-7-3)48-49-44-45-50(48)46(4)41-38-35-32-30-27-25-23-21-18-15-12-9-6-2/h44-47H,5-43H2,1-4H3/p+1
InChIKeyXBIOCNFJZYGTJX-UHFFFAOYSA-O
XLogP17.22
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds41
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.30
LogP ≤ 517.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-decan-2-yl-2-tricosan-8-yl-1H-imidazol-3-ium
CID 69406670
2-pentadecan-8-yl-3-tridecan-2-yl-1H-imidazol-3-ium
CID 91308371
3-hexadecan-2-yl-2-pentatriacontan-17-yl-1H-imidazol-3-ium
CID 90782118
3-hexadecan-2-yl-2-pentacosan-9-yl-1H-imidazol-3-ium
CID 69406523
2-icosan-8-yl-3-undecan-2-yl-1H-imidazol-3-ium
CID 90875198
2-hexacosan-11-yl-3-undecan-2-yl-1H-imidazol-3-ium
CID 90948368
2-hexacosan-13-yl-3-tridecan-2-yl-1H-imidazol-3-ium
CID 91560255
2-henicosan-8-yl-3-octan-2-yl-1H-imidazol-3-ium
CID 91193154
2-pentacosan-10-yl-3-tridecan-2-yl-1H-imidazol-3-ium
CID 90986638
2-hexadecan-8-yl-3-nonadecan-2-yl-1H-imidazol-3-ium
CID 91524207
2-dotriacontan-16-yl-3-tetradecan-2-yl-1H-imidazol-3-ium
CID 91370110
3-heptadecan-2-yl-2-tricosan-10-yl-1H-imidazol-3-ium
CID 91112647

Frequently Asked Questions

What is the IUPAC name of 3-heptadecan-2-yl-2-octacosan-12-yl-1H-imidazol-3-ium?
The IUPAC name of 3-heptadecan-2-yl-2-octacosan-12-yl-1H-imidazol-3-ium (CID 91103413) is 3-heptadecan-2-yl-2-octacosan-12-yl-1H-imidazol-3-ium.
What is the SMILES notation for 3-heptadecan-2-yl-2-octacosan-12-yl-1H-imidazol-3-ium?
The canonical SMILES for 3-heptadecan-2-yl-2-octacosan-12-yl-1H-imidazol-3-ium is CCCCCCCCCCCCCCCCC(CCCCCCCCCCC)c1[nH]cc[n+]1C(C)CCCCCCCCCCCCCCC.
What is the InChIKey of 3-heptadecan-2-yl-2-octacosan-12-yl-1H-imidazol-3-ium?
The InChIKey is XBIOCNFJZYGTJX-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H94N2/c1-5-8-11-14-17-20-22-24-26-28-31-34-37-40-43-47(42-39-36-33-29-19-16-13-10-7-3)48-49-44-45-50(48)46(4)41-38-35-32-30-27-25-23-21-18-15-12-9-6-2/h44-47H,5-43H2,1-4H3/p+1.
What are the key properties of 3-heptadecan-2-yl-2-octacosan-12-yl-1H-imidazol-3-ium?
3-heptadecan-2-yl-2-octacosan-12-yl-1H-imidazol-3-ium has a molecular weight of 700.30 g/mol, XLogP of 17.22, 41 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptadecan-2-yl-2-octacosan-12-yl-1H-imidazol-3-ium is sourced from PubChem (CID 91103413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).