2-heptan-3-yl-3-nonadecan-2-yl-1H-imidazol-3-ium

C29H57N2+ — CID 91164300

IUPAC2-heptan-3-yl-3-nonadecan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCC(C)[n+]1cc[nH]c1C(CC)CCCC
InChIInChI=1S/C29H56N2/c1-5-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(4)31-26-25-30-29(31)28(7-3)24-9-6-2/h25-28H,5-24H2,1-4H3/p+1
InChIKeyQDUBVFRCGCIRAB-UHFFFAOYSA-O
MW433.79 g/mol
LogP9.81
Rot. Bonds22

About 2-heptan-3-yl-3-nonadecan-2-yl-1H-imidazol-3-ium

2-heptan-3-yl-3-nonadecan-2-yl-1H-imidazol-3-ium (PubChem CID 91164300) has the molecular formula C29H57N2+ and a molecular weight of 433.79 g/mol. Its IUPAC name is 2-heptan-3-yl-3-nonadecan-2-yl-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-heptan-3-yl-3-nonadecan-2-yl-1H-imidazol-3-ium
PubChem CID91164300
Molecular FormulaC29H57N2+
Molecular Weight433.79 g/mol
Exact Mass433.45
IUPAC Name2-heptan-3-yl-3-nonadecan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCC(C)[n+]1cc[nH]c1C(CC)CCCC
InChIInChI=1S/C29H56N2/c1-5-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(4)31-26-25-30-29(31)28(7-3)24-9-6-2/h25-28H,5-24H2,1-4H3/p+1
InChIKeyQDUBVFRCGCIRAB-UHFFFAOYSA-O
XLogP9.81
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.79
LogP ≤ 59.81
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-hexadecan-3-yl-3-hexan-2-yl-1H-imidazol-3-ium
CID 90846522
2-dodecan-3-yl-3-nonadecan-2-yl-1H-imidazol-3-ium
CID 90691929
2-docosan-3-yl-3-nonan-2-yl-1H-imidazol-3-ium
CID 90894812
3-octadecan-2-yl-2-octadecan-3-yl-1H-imidazol-3-ium
CID 69406769
2-hexadecan-3-yl-3-pentan-2-yl-1H-imidazol-3-ium
CID 91471968
2-hexadecan-5-yl-3-nonan-2-yl-1H-imidazol-3-ium
CID 69407992
2-docosan-5-yl-3-hexan-2-yl-1H-imidazol-3-ium
CID 91344722
3-dodecan-2-yl-2-icosan-7-yl-1H-imidazol-3-ium
CID 90803256
2-docosan-11-yl-3-tridecan-2-yl-1H-imidazol-3-ium
CID 91305611
3-heptadecan-2-yl-2-octacosan-12-yl-1H-imidazol-3-ium
CID 91103413
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

Frequently Asked Questions

What is the IUPAC name of 2-heptan-3-yl-3-nonadecan-2-yl-1H-imidazol-3-ium?
The IUPAC name of 2-heptan-3-yl-3-nonadecan-2-yl-1H-imidazol-3-ium (CID 91164300) is 2-heptan-3-yl-3-nonadecan-2-yl-1H-imidazol-3-ium.
What is the SMILES notation for 2-heptan-3-yl-3-nonadecan-2-yl-1H-imidazol-3-ium?
The canonical SMILES for 2-heptan-3-yl-3-nonadecan-2-yl-1H-imidazol-3-ium is CCCCCCCCCCCCCCCCCC(C)[n+]1cc[nH]c1C(CC)CCCC.
What is the InChIKey of 2-heptan-3-yl-3-nonadecan-2-yl-1H-imidazol-3-ium?
The InChIKey is QDUBVFRCGCIRAB-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H56N2/c1-5-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(4)31-26-25-30-29(31)28(7-3)24-9-6-2/h25-28H,5-24H2,1-4H3/p+1.
What are the key properties of 2-heptan-3-yl-3-nonadecan-2-yl-1H-imidazol-3-ium?
2-heptan-3-yl-3-nonadecan-2-yl-1H-imidazol-3-ium has a molecular weight of 433.79 g/mol, XLogP of 9.81, 22 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptan-3-yl-3-nonadecan-2-yl-1H-imidazol-3-ium is sourced from PubChem (CID 91164300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).