2-(7-benzylheptadecan-6-yl)imidazol-2-ylium

C27H43N2+ — CID 90732564

IUPAC2-(7-benzylheptadecan-6-yl)imidazol-2-ylium
SMILESCCCCCCCCCCC(Cc1ccccc1)C(CCCCC)[C+]1N=CC=N1
InChIInChI=1S/C27H43N2/c1-3-5-7-8-9-10-11-16-19-25(23-24-17-14-12-15-18-24)26(20-13-6-4-2)27-28-21-22-29-27/h12,14-15,17-18,21-22,25-26H,3-11,13,16,19-20,23H2,1-2H3/q+1
InChIKeyDTHOKLKWXOQWKD-UHFFFAOYSA-N
MW395.66 g/mol
LogP8.22
Rot. Bonds17

About 2-(7-benzylheptadecan-6-yl)imidazol-2-ylium

2-(7-benzylheptadecan-6-yl)imidazol-2-ylium (PubChem CID 90732564) has the molecular formula C27H43N2+ and a molecular weight of 395.66 g/mol. Its IUPAC name is 2-(7-benzylheptadecan-6-yl)imidazol-2-ylium.

Molecular Properties

Compound Name2-(7-benzylheptadecan-6-yl)imidazol-2-ylium
PubChem CID90732564
Molecular FormulaC27H43N2+
Molecular Weight395.66 g/mol
Exact Mass395.34
IUPAC Name2-(7-benzylheptadecan-6-yl)imidazol-2-ylium
SMILESCCCCCCCCCCC(Cc1ccccc1)C(CCCCC)[C+]1N=CC=N1
InChIInChI=1S/C27H43N2/c1-3-5-7-8-9-10-11-16-19-25(23-24-17-14-12-15-18-24)26(20-13-6-4-2)27-28-21-22-29-27/h12,14-15,17-18,21-22,25-26H,3-11,13,16,19-20,23H2,1-2H3/q+1
InChIKeyDTHOKLKWXOQWKD-UHFFFAOYSA-N
XLogP8.22
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.66
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(6-benzyloctadecan-7-yl)imidazol-2-ylium
CID 90994242
2-(11-benzylhenicosan-10-yl)imidazol-2-ylium
CID 91205852
2-(6-benzylhexacosan-7-yl)imidazol-2-ylium
CID 90761555
2-(13-benzylnonacosan-12-yl)imidazol-2-ylium
CID 91518565
2-(7-benzyloctadecan-6-yl)imidazol-2-ylium
CID 91342043
2-(11-benzyltriacontan-12-yl)imidazol-2-ylium
CID 91456144
2-(13-benzyloctacosan-12-yl)imidazol-2-ylium
CID 91503729
2-(14-benzyltriacontan-13-yl)imidazol-2-ylium
CID 91309935
2-(14-benzyldotriacontan-13-yl)imidazol-2-ylium
CID 91503517
2-(15-benzyltetratriacontan-16-yl)imidazol-2-ylium
CID 91009492
2-(16-benzylpentatriacontan-17-yl)imidazol-2-ylium
CID 91406870
2-(19-benzylhexatriacontan-18-yl)imidazol-2-ylium
CID 91589799

Frequently Asked Questions

What is the IUPAC name of 2-(7-benzylheptadecan-6-yl)imidazol-2-ylium?
The IUPAC name of 2-(7-benzylheptadecan-6-yl)imidazol-2-ylium (CID 90732564) is 2-(7-benzylheptadecan-6-yl)imidazol-2-ylium.
What is the SMILES notation for 2-(7-benzylheptadecan-6-yl)imidazol-2-ylium?
The canonical SMILES for 2-(7-benzylheptadecan-6-yl)imidazol-2-ylium is CCCCCCCCCCC(Cc1ccccc1)C(CCCCC)[C+]1N=CC=N1.
What is the InChIKey of 2-(7-benzylheptadecan-6-yl)imidazol-2-ylium?
The InChIKey is DTHOKLKWXOQWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N2/c1-3-5-7-8-9-10-11-16-19-25(23-24-17-14-12-15-18-24)26(20-13-6-4-2)27-28-21-22-29-27/h12,14-15,17-18,21-22,25-26H,3-11,13,16,19-20,23H2,1-2H3/q+1.
What are the key properties of 2-(7-benzylheptadecan-6-yl)imidazol-2-ylium?
2-(7-benzylheptadecan-6-yl)imidazol-2-ylium has a molecular weight of 395.66 g/mol, XLogP of 8.22, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-benzylheptadecan-6-yl)imidazol-2-ylium is sourced from PubChem (CID 90732564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).