2-benzyl-3-heptadecyl-1-methyl-4-(2-phenylpropyl)imidazol-1-ium

C37H57N2+ — CID 87896641

IUPAC2-benzyl-3-heptadecyl-1-methyl-4-(2-phenylpropyl)imidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCn1c(CC(C)c2ccccc2)c[n+](C)c1Cc1ccccc1
InChIInChI=1S/C37H57N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-29-39-36(30-33(2)35-27-22-19-23-28-35)32-38(3)37(39)31-34-25-20-18-21-26-34/h18-23,25-28,32-33H,4-17,24,29-31H2,1-3H3/q+1
InChIKeyCYRYBWWYVYWRGD-UHFFFAOYSA-N
MW529.88 g/mol
LogP10.12
Rot. Bonds21

About 2-benzyl-3-heptadecyl-1-methyl-4-(2-phenylpropyl)imidazol-1-ium

2-benzyl-3-heptadecyl-1-methyl-4-(2-phenylpropyl)imidazol-1-ium (PubChem CID 87896641) has the molecular formula C37H57N2+ and a molecular weight of 529.88 g/mol. Its IUPAC name is 2-benzyl-3-heptadecyl-1-methyl-4-(2-phenylpropyl)imidazol-1-ium.

Molecular Properties

Compound Name2-benzyl-3-heptadecyl-1-methyl-4-(2-phenylpropyl)imidazol-1-ium
PubChem CID87896641
Molecular FormulaC37H57N2+
Molecular Weight529.88 g/mol
Exact Mass529.45
IUPAC Name2-benzyl-3-heptadecyl-1-methyl-4-(2-phenylpropyl)imidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCn1c(CC(C)c2ccccc2)c[n+](C)c1Cc1ccccc1
InChIInChI=1S/C37H57N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-29-39-36(30-33(2)35-27-22-19-23-28-35)32-38(3)37(39)31-34-25-20-18-21-26-34/h18-23,25-28,32-33H,4-17,24,29-31H2,1-3H3/q+1
InChIKeyCYRYBWWYVYWRGD-UHFFFAOYSA-N
XLogP10.12
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.88
LogP ≤ 510.12
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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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-heptadecyl-1-methyl-4-(2-phenylpropyl)imidazol-1-ium?
The IUPAC name of 2-benzyl-3-heptadecyl-1-methyl-4-(2-phenylpropyl)imidazol-1-ium (CID 87896641) is 2-benzyl-3-heptadecyl-1-methyl-4-(2-phenylpropyl)imidazol-1-ium.
What is the SMILES notation for 2-benzyl-3-heptadecyl-1-methyl-4-(2-phenylpropyl)imidazol-1-ium?
The canonical SMILES for 2-benzyl-3-heptadecyl-1-methyl-4-(2-phenylpropyl)imidazol-1-ium is CCCCCCCCCCCCCCCCCn1c(CC(C)c2ccccc2)c[n+](C)c1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-heptadecyl-1-methyl-4-(2-phenylpropyl)imidazol-1-ium?
The InChIKey is CYRYBWWYVYWRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H57N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-29-39-36(30-33(2)35-27-22-19-23-28-35)32-38(3)37(39)31-34-25-20-18-21-26-34/h18-23,25-28,32-33H,4-17,24,29-31H2,1-3H3/q+1.
What are the key properties of 2-benzyl-3-heptadecyl-1-methyl-4-(2-phenylpropyl)imidazol-1-ium?
2-benzyl-3-heptadecyl-1-methyl-4-(2-phenylpropyl)imidazol-1-ium has a molecular weight of 529.88 g/mol, XLogP of 10.12, 21 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-heptadecyl-1-methyl-4-(2-phenylpropyl)imidazol-1-ium is sourced from PubChem (CID 87896641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).