3-[1-(2-methylphenyl)tridecyl]-4,5-dihydro-1H-imidazol-3-ium

C23H39N2+ — CID 139392233

IUPAC3-[1-(2-methylphenyl)tridecyl]-4,5-dihydro-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCC(c1ccccc1C)[N+]1=CNCC1
InChIInChI=1S/C23H38N2/c1-3-4-5-6-7-8-9-10-11-12-17-23(25-19-18-24-20-25)22-16-14-13-15-21(22)2/h13-16,20,23H,3-12,17-19H2,1-2H3/p+1
InChIKeyHIKGRZVTTBEEIB-UHFFFAOYSA-O
MW343.58 g/mol
LogP5.99
Rot. Bonds13

About 3-[1-(2-methylphenyl)tridecyl]-4,5-dihydro-1H-imidazol-3-ium

3-[1-(2-methylphenyl)tridecyl]-4,5-dihydro-1H-imidazol-3-ium (PubChem CID 139392233) has the molecular formula C23H39N2+ and a molecular weight of 343.58 g/mol. Its IUPAC name is 3-[1-(2-methylphenyl)tridecyl]-4,5-dihydro-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-[1-(2-methylphenyl)tridecyl]-4,5-dihydro-1H-imidazol-3-ium
PubChem CID139392233
Molecular FormulaC23H39N2+
Molecular Weight343.58 g/mol
Exact Mass343.31
IUPAC Name3-[1-(2-methylphenyl)tridecyl]-4,5-dihydro-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCC(c1ccccc1C)[N+]1=CNCC1
InChIInChI=1S/C23H38N2/c1-3-4-5-6-7-8-9-10-11-12-17-23(25-19-18-24-20-25)22-16-14-13-15-21(22)2/h13-16,20,23H,3-12,17-19H2,1-2H3/p+1
InChIKeyHIKGRZVTTBEEIB-UHFFFAOYSA-O
XLogP5.99
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.58
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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1-(2-methylphenyl)nonan-1-amine
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1-(1-bromononyl)-2-methylbenzene
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1-(1-chlorooctan-2-yl)-2-methylbenzene
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1-(1-bromooctan-2-yl)-2-methylbenzene
CID 79419011
1-(1-hydroperoxyundecyl)-2-methylbenzene
CID 87550617
1-(3-iodoundecan-2-yl)-2-methylbenzene
CID 70542707
N-[1-(2-methylphenyl)ethyl]octan-2-amine
CID 43129972
N-[1-(2-methylphenyl)ethyl]nonan-2-amine
CID 43129973

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methylphenyl)tridecyl]-4,5-dihydro-1H-imidazol-3-ium?
The IUPAC name of 3-[1-(2-methylphenyl)tridecyl]-4,5-dihydro-1H-imidazol-3-ium (CID 139392233) is 3-[1-(2-methylphenyl)tridecyl]-4,5-dihydro-1H-imidazol-3-ium.
What is the SMILES notation for 3-[1-(2-methylphenyl)tridecyl]-4,5-dihydro-1H-imidazol-3-ium?
The canonical SMILES for 3-[1-(2-methylphenyl)tridecyl]-4,5-dihydro-1H-imidazol-3-ium is CCCCCCCCCCCCC(c1ccccc1C)[N+]1=CNCC1.
What is the InChIKey of 3-[1-(2-methylphenyl)tridecyl]-4,5-dihydro-1H-imidazol-3-ium?
The InChIKey is HIKGRZVTTBEEIB-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H38N2/c1-3-4-5-6-7-8-9-10-11-12-17-23(25-19-18-24-20-25)22-16-14-13-15-21(22)2/h13-16,20,23H,3-12,17-19H2,1-2H3/p+1.
What are the key properties of 3-[1-(2-methylphenyl)tridecyl]-4,5-dihydro-1H-imidazol-3-ium?
3-[1-(2-methylphenyl)tridecyl]-4,5-dihydro-1H-imidazol-3-ium has a molecular weight of 343.58 g/mol, XLogP of 5.99, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methylphenyl)tridecyl]-4,5-dihydro-1H-imidazol-3-ium is sourced from PubChem (CID 139392233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).