2-docosan-3-yl-3-nonan-2-yl-1H-imidazol-3-ium

C34H67N2+ — CID 90894812

IUPAC2-docosan-3-yl-3-nonan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCCC(CC)c1[nH]cc[n+]1C(C)CCCCCCC
InChIInChI=1S/C34H66N2/c1-5-8-10-12-13-14-15-16-17-18-19-20-21-22-23-25-27-29-33(7-3)34-35-30-31-36(34)32(4)28-26-24-11-9-6-2/h30-33H,5-29H2,1-4H3/p+1
InChIKeyBJONZXFYFMHZBH-UHFFFAOYSA-O
MW503.92 g/mol
LogP11.76
Rot. Bonds27

About 2-docosan-3-yl-3-nonan-2-yl-1H-imidazol-3-ium

2-docosan-3-yl-3-nonan-2-yl-1H-imidazol-3-ium (PubChem CID 90894812) has the molecular formula C34H67N2+ and a molecular weight of 503.92 g/mol. Its IUPAC name is 2-docosan-3-yl-3-nonan-2-yl-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-docosan-3-yl-3-nonan-2-yl-1H-imidazol-3-ium
PubChem CID90894812
Molecular FormulaC34H67N2+
Molecular Weight503.92 g/mol
Exact Mass503.53
IUPAC Name2-docosan-3-yl-3-nonan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCCC(CC)c1[nH]cc[n+]1C(C)CCCCCCC
InChIInChI=1S/C34H66N2/c1-5-8-10-12-13-14-15-16-17-18-19-20-21-22-23-25-27-29-33(7-3)34-35-30-31-36(34)32(4)28-26-24-11-9-6-2/h30-33H,5-29H2,1-4H3/p+1
InChIKeyBJONZXFYFMHZBH-UHFFFAOYSA-O
XLogP11.76
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.92
LogP ≤ 511.76
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

2-dodecan-3-yl-3-nonadecan-2-yl-1H-imidazol-3-ium
CID 90691929
3-octadecan-2-yl-2-octadecan-3-yl-1H-imidazol-3-ium
CID 69406769
2-hexadecan-3-yl-3-hexan-2-yl-1H-imidazol-3-ium
CID 90846522
2-heptan-3-yl-3-nonadecan-2-yl-1H-imidazol-3-ium
CID 91164300
2-hexadecan-3-yl-3-pentan-2-yl-1H-imidazol-3-ium
CID 91471968
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
2-heptacosan-14-yl-3-heptan-2-yl-1H-imidazol-3-ium
CID 90757914
2-icosan-8-yl-3-undecan-2-yl-1H-imidazol-3-ium
CID 90875198

Frequently Asked Questions

What is the IUPAC name of 2-docosan-3-yl-3-nonan-2-yl-1H-imidazol-3-ium?
The IUPAC name of 2-docosan-3-yl-3-nonan-2-yl-1H-imidazol-3-ium (CID 90894812) is 2-docosan-3-yl-3-nonan-2-yl-1H-imidazol-3-ium.
What is the SMILES notation for 2-docosan-3-yl-3-nonan-2-yl-1H-imidazol-3-ium?
The canonical SMILES for 2-docosan-3-yl-3-nonan-2-yl-1H-imidazol-3-ium is CCCCCCCCCCCCCCCCCCCC(CC)c1[nH]cc[n+]1C(C)CCCCCCC.
What is the InChIKey of 2-docosan-3-yl-3-nonan-2-yl-1H-imidazol-3-ium?
The InChIKey is BJONZXFYFMHZBH-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H66N2/c1-5-8-10-12-13-14-15-16-17-18-19-20-21-22-23-25-27-29-33(7-3)34-35-30-31-36(34)32(4)28-26-24-11-9-6-2/h30-33H,5-29H2,1-4H3/p+1.
What are the key properties of 2-docosan-3-yl-3-nonan-2-yl-1H-imidazol-3-ium?
2-docosan-3-yl-3-nonan-2-yl-1H-imidazol-3-ium has a molecular weight of 503.92 g/mol, XLogP of 11.76, 27 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-docosan-3-yl-3-nonan-2-yl-1H-imidazol-3-ium is sourced from PubChem (CID 90894812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).