2-nonadecyl-1-(3-phenylpropyl)-3-undecylimidazol-1-ium

C42H75N2+ — CID 87809616

IUPAC2-nonadecyl-1-(3-phenylpropyl)-3-undecylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCCCc1n(CCCCCCCCCCC)cc[n+]1CCCc1ccccc1
InChIInChI=1S/C42H75N2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-30-36-42-43(37-31-26-24-22-12-10-8-6-4-2)39-40-44(42)38-32-35-41-33-28-27-29-34-41/h27-29,33-34,39-40H,3-26,30-32,35-38H2,1-2H3/q+1
InChIKeyFBNORLUDLPOPMQ-UHFFFAOYSA-N
MW608.08 g/mol
LogP13.13
Rot. Bonds32

About 2-nonadecyl-1-(3-phenylpropyl)-3-undecylimidazol-1-ium

2-nonadecyl-1-(3-phenylpropyl)-3-undecylimidazol-1-ium (PubChem CID 87809616) has the molecular formula C42H75N2+ and a molecular weight of 608.08 g/mol. Its IUPAC name is 2-nonadecyl-1-(3-phenylpropyl)-3-undecylimidazol-1-ium.

Molecular Properties

Compound Name2-nonadecyl-1-(3-phenylpropyl)-3-undecylimidazol-1-ium
PubChem CID87809616
Molecular FormulaC42H75N2+
Molecular Weight608.08 g/mol
Exact Mass607.59
IUPAC Name2-nonadecyl-1-(3-phenylpropyl)-3-undecylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCCCc1n(CCCCCCCCCCC)cc[n+]1CCCc1ccccc1
InChIInChI=1S/C42H75N2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-30-36-42-43(37-31-26-24-22-12-10-8-6-4-2)39-40-44(42)38-32-35-41-33-28-27-29-34-41/h27-29,33-34,39-40H,3-26,30-32,35-38H2,1-2H3/q+1
InChIKeyFBNORLUDLPOPMQ-UHFFFAOYSA-N
XLogP13.13
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.08
LogP ≤ 513.13
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-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
1-nonadecyl-2-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87896769

Frequently Asked Questions

What is the IUPAC name of 2-nonadecyl-1-(3-phenylpropyl)-3-undecylimidazol-1-ium?
The IUPAC name of 2-nonadecyl-1-(3-phenylpropyl)-3-undecylimidazol-1-ium (CID 87809616) is 2-nonadecyl-1-(3-phenylpropyl)-3-undecylimidazol-1-ium.
What is the SMILES notation for 2-nonadecyl-1-(3-phenylpropyl)-3-undecylimidazol-1-ium?
The canonical SMILES for 2-nonadecyl-1-(3-phenylpropyl)-3-undecylimidazol-1-ium is CCCCCCCCCCCCCCCCCCCc1n(CCCCCCCCCCC)cc[n+]1CCCc1ccccc1.
What is the InChIKey of 2-nonadecyl-1-(3-phenylpropyl)-3-undecylimidazol-1-ium?
The InChIKey is FBNORLUDLPOPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H75N2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-30-36-42-43(37-31-26-24-22-12-10-8-6-4-2)39-40-44(42)38-32-35-41-33-28-27-29-34-41/h27-29,33-34,39-40H,3-26,30-32,35-38H2,1-2H3/q+1.
What are the key properties of 2-nonadecyl-1-(3-phenylpropyl)-3-undecylimidazol-1-ium?
2-nonadecyl-1-(3-phenylpropyl)-3-undecylimidazol-1-ium has a molecular weight of 608.08 g/mol, XLogP of 13.13, 32 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nonadecyl-1-(3-phenylpropyl)-3-undecylimidazol-1-ium is sourced from PubChem (CID 87809616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).