2-dotriacontan-16-yl-3-tetradecan-2-yl-1H-imidazol-3-ium

C49H97N2+ — CID 91370110

IUPAC2-dotriacontan-16-yl-3-tetradecan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)c1[nH]cc[n+]1C(C)CCCCCCCCCCCC
InChIInChI=1S/C49H96N2/c1-5-8-11-14-17-20-23-25-27-29-32-35-38-41-44-48(43-40-37-34-31-28-26-24-21-18-15-12-9-6-2)49-50-45-46-51(49)47(4)42-39-36-33-30-22-19-16-13-10-7-3/h45-48H,5-44H2,1-4H3/p+1
InChIKeyUSUOARIOIWCCOE-UHFFFAOYSA-O
MW714.33 g/mol
LogP17.61
Rot. Bonds42

About 2-dotriacontan-16-yl-3-tetradecan-2-yl-1H-imidazol-3-ium

2-dotriacontan-16-yl-3-tetradecan-2-yl-1H-imidazol-3-ium (PubChem CID 91370110) has the molecular formula C49H97N2+ and a molecular weight of 714.33 g/mol. Its IUPAC name is 2-dotriacontan-16-yl-3-tetradecan-2-yl-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-dotriacontan-16-yl-3-tetradecan-2-yl-1H-imidazol-3-ium
PubChem CID91370110
Molecular FormulaC49H97N2+
Molecular Weight714.33 g/mol
Exact Mass713.76
IUPAC Name2-dotriacontan-16-yl-3-tetradecan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)c1[nH]cc[n+]1C(C)CCCCCCCCCCCC
InChIInChI=1S/C49H96N2/c1-5-8-11-14-17-20-23-25-27-29-32-35-38-41-44-48(43-40-37-34-31-28-26-24-21-18-15-12-9-6-2)49-50-45-46-51(49)47(4)42-39-36-33-30-22-19-16-13-10-7-3/h45-48H,5-44H2,1-4H3/p+1
InChIKeyUSUOARIOIWCCOE-UHFFFAOYSA-O
XLogP17.61
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds42
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.33
LogP ≤ 517.61
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
3-heptadecan-2-yl-2-tricosan-10-yl-1H-imidazol-3-ium
CID 91112647
3-dodecan-2-yl-2-heptacosan-8-yl-1H-imidazol-3-ium
CID 90752478

Frequently Asked Questions

What is the IUPAC name of 2-dotriacontan-16-yl-3-tetradecan-2-yl-1H-imidazol-3-ium?
The IUPAC name of 2-dotriacontan-16-yl-3-tetradecan-2-yl-1H-imidazol-3-ium (CID 91370110) is 2-dotriacontan-16-yl-3-tetradecan-2-yl-1H-imidazol-3-ium.
What is the SMILES notation for 2-dotriacontan-16-yl-3-tetradecan-2-yl-1H-imidazol-3-ium?
The canonical SMILES for 2-dotriacontan-16-yl-3-tetradecan-2-yl-1H-imidazol-3-ium is CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)c1[nH]cc[n+]1C(C)CCCCCCCCCCCC.
What is the InChIKey of 2-dotriacontan-16-yl-3-tetradecan-2-yl-1H-imidazol-3-ium?
The InChIKey is USUOARIOIWCCOE-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H96N2/c1-5-8-11-14-17-20-23-25-27-29-32-35-38-41-44-48(43-40-37-34-31-28-26-24-21-18-15-12-9-6-2)49-50-45-46-51(49)47(4)42-39-36-33-30-22-19-16-13-10-7-3/h45-48H,5-44H2,1-4H3/p+1.
What are the key properties of 2-dotriacontan-16-yl-3-tetradecan-2-yl-1H-imidazol-3-ium?
2-dotriacontan-16-yl-3-tetradecan-2-yl-1H-imidazol-3-ium has a molecular weight of 714.33 g/mol, XLogP of 17.61, 42 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dotriacontan-16-yl-3-tetradecan-2-yl-1H-imidazol-3-ium is sourced from PubChem (CID 91370110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).