1-nonadecyl-2-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium

C46H83N2+ — CID 87896769

IUPAC1-nonadecyl-2-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCCn1cc[n+](CCCc2ccccc2)c1CCCCCCCCCCCCCCC
InChIInChI=1S/C46H83N2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-35-41-47-43-44-48(42-36-39-45-37-32-31-33-38-45)46(47)40-34-29-27-25-23-21-16-14-12-10-8-6-4-2/h31-33,37-38,43-44H,3-30,34-36,39-42H2,1-2H3/q+1
InChIKeyAQKPLHRFKIOFTA-UHFFFAOYSA-N
MW664.18 g/mol
LogP14.69
Rot. Bonds36

About 1-nonadecyl-2-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium

1-nonadecyl-2-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium (PubChem CID 87896769) has the molecular formula C46H83N2+ and a molecular weight of 664.18 g/mol. Its IUPAC name is 1-nonadecyl-2-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium.

Molecular Properties

Compound Name1-nonadecyl-2-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium
PubChem CID87896769
Molecular FormulaC46H83N2+
Molecular Weight664.18 g/mol
Exact Mass663.66
IUPAC Name1-nonadecyl-2-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCCn1cc[n+](CCCc2ccccc2)c1CCCCCCCCCCCCCCC
InChIInChI=1S/C46H83N2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-35-41-47-43-44-48(42-36-39-45-37-32-31-33-38-45)46(47)40-34-29-27-25-23-21-16-14-12-10-8-6-4-2/h31-33,37-38,43-44H,3-30,34-36,39-42H2,1-2H3/q+1
InChIKeyAQKPLHRFKIOFTA-UHFFFAOYSA-N
XLogP14.69
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.18
LogP ≤ 514.69
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

1-(3-phenylpropyl)-3-tetradecyl-2-tridecylimidazol-1-ium
CID 87897217
2-nonadecyl-1-(3-phenylpropyl)-3-undecylimidazol-1-ium
CID 87809616
2-decyl-1-dodecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87809005
1-decyl-2-hexadecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87806574
2-heptyl-1-(3-phenylpropyl)-3-undecylimidazol-1-ium
CID 87808628
1-hexyl-2-nonadecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87896317
1-octadecyl-3-(3-phenylpropyl)-2-undecylimidazol-3-ium
CID 87811505
2-dodecyl-1-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87810706
2-heptyl-1-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87811548
1-heptyl-3-(3-phenylpropyl)-2-tetradecylimidazol-3-ium
CID 87897104
1-hexyl-2-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87809555
1-decyl-2-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87896740

Frequently Asked Questions

What is the IUPAC name of 1-nonadecyl-2-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium?
The IUPAC name of 1-nonadecyl-2-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium (CID 87896769) is 1-nonadecyl-2-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium.
What is the SMILES notation for 1-nonadecyl-2-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium?
The canonical SMILES for 1-nonadecyl-2-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium is CCCCCCCCCCCCCCCCCCCn1cc[n+](CCCc2ccccc2)c1CCCCCCCCCCCCCCC.
What is the InChIKey of 1-nonadecyl-2-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium?
The InChIKey is AQKPLHRFKIOFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H83N2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-35-41-47-43-44-48(42-36-39-45-37-32-31-33-38-45)46(47)40-34-29-27-25-23-21-16-14-12-10-8-6-4-2/h31-33,37-38,43-44H,3-30,34-36,39-42H2,1-2H3/q+1.
What are the key properties of 1-nonadecyl-2-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium?
1-nonadecyl-2-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium has a molecular weight of 664.18 g/mol, XLogP of 14.69, 36 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nonadecyl-2-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium is sourced from PubChem (CID 87896769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).