2-benzyl-1-nonadecyl-3-phenylimidazol-1-ium

C35H53N2+ — CID 87896914

IUPAC2-benzyl-1-nonadecyl-3-phenylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCCC[n+]1ccn(-c2ccccc2)c1Cc1ccccc1
InChIInChI=1S/C35H53N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-29-36-30-31-37(34-27-22-19-23-28-34)35(36)32-33-25-20-18-21-26-33/h18-23,25-28,30-31H,2-17,24,29,32H2,1H3/q+1
InChIKeyVIANWKVMNKQALH-UHFFFAOYSA-N
MW501.82 g/mol
LogP10.01
Rot. Bonds21

About 2-benzyl-1-nonadecyl-3-phenylimidazol-1-ium

2-benzyl-1-nonadecyl-3-phenylimidazol-1-ium (PubChem CID 87896914) has the molecular formula C35H53N2+ and a molecular weight of 501.82 g/mol. Its IUPAC name is 2-benzyl-1-nonadecyl-3-phenylimidazol-1-ium.

Molecular Properties

Compound Name2-benzyl-1-nonadecyl-3-phenylimidazol-1-ium
PubChem CID87896914
Molecular FormulaC35H53N2+
Molecular Weight501.82 g/mol
Exact Mass501.42
IUPAC Name2-benzyl-1-nonadecyl-3-phenylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCCC[n+]1ccn(-c2ccccc2)c1Cc1ccccc1
InChIInChI=1S/C35H53N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-29-36-30-31-37(34-27-22-19-23-28-34)35(36)32-33-25-20-18-21-26-33/h18-23,25-28,30-31H,2-17,24,29,32H2,1H3/q+1
InChIKeyVIANWKVMNKQALH-UHFFFAOYSA-N
XLogP10.01
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.82
LogP ≤ 510.01
H-Bond Donors ≤ 50
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

2-ethyl-1-octadecyl-3-phenylimidazol-1-ium
CID 87807055
2-ethyl-1-phenyl-3-tetradecylimidazol-3-ium
CID 87806792
1-pentadecyl-3-phenyl-2-undecylimidazol-1-ium
CID 87810411
1-octadecyl-2-pentadecyl-3-phenylimidazol-1-ium
CID 87806987
1-dodecyl-2-pentyl-3-phenylimidazol-1-ium
CID 87811153
1-heptadecyl-2-hexadecyl-3-phenylimidazol-1-ium
CID 87897585
2-octadecyl-1-phenyl-3-tridecylimidazol-3-ium
CID 87896052
1-decyl-2-nonyl-3-phenylimidazol-1-ium
CID 87808367
1-decyl-2-hexadecyl-3-phenylimidazol-1-ium
CID 87897290
1-butyl-3-phenyl-2-undecylimidazol-1-ium
CID 87808262
2-benzyl-1-tridecyl-3-undecylimidazol-3-ium
CID 87809658
2-benzyl-1-dodecyl-3-tetradecylimidazol-3-ium
CID 87807108

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-nonadecyl-3-phenylimidazol-1-ium?
The IUPAC name of 2-benzyl-1-nonadecyl-3-phenylimidazol-1-ium (CID 87896914) is 2-benzyl-1-nonadecyl-3-phenylimidazol-1-ium.
What is the SMILES notation for 2-benzyl-1-nonadecyl-3-phenylimidazol-1-ium?
The canonical SMILES for 2-benzyl-1-nonadecyl-3-phenylimidazol-1-ium is CCCCCCCCCCCCCCCCCCC[n+]1ccn(-c2ccccc2)c1Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-nonadecyl-3-phenylimidazol-1-ium?
The InChIKey is VIANWKVMNKQALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-29-36-30-31-37(34-27-22-19-23-28-34)35(36)32-33-25-20-18-21-26-33/h18-23,25-28,30-31H,2-17,24,29,32H2,1H3/q+1.
What are the key properties of 2-benzyl-1-nonadecyl-3-phenylimidazol-1-ium?
2-benzyl-1-nonadecyl-3-phenylimidazol-1-ium has a molecular weight of 501.82 g/mol, XLogP of 10.01, 21 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-nonadecyl-3-phenylimidazol-1-ium is sourced from PubChem (CID 87896914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).