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

C30H51N2+ — CID 87808628

IUPAC2-heptyl-1-(3-phenylpropyl)-3-undecylimidazol-1-ium
SMILESCCCCCCCCCCCn1cc[n+](CCCc2ccccc2)c1CCCCCCC
InChIInChI=1S/C30H51N2/c1-3-5-7-9-10-11-12-14-19-25-31-27-28-32(30(31)24-18-13-8-6-4-2)26-20-23-29-21-16-15-17-22-29/h15-17,21-22,27-28H,3-14,18-20,23-26H2,1-2H3/q+1
InChIKeyXVDSWSPZMRQMOL-UHFFFAOYSA-N
MW439.75 g/mol
LogP8.45
Rot. Bonds20

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

2-heptyl-1-(3-phenylpropyl)-3-undecylimidazol-1-ium (PubChem CID 87808628) has the molecular formula C30H51N2+ and a molecular weight of 439.75 g/mol. Its IUPAC name is 2-heptyl-1-(3-phenylpropyl)-3-undecylimidazol-1-ium.

Molecular Properties

Compound Name2-heptyl-1-(3-phenylpropyl)-3-undecylimidazol-1-ium
PubChem CID87808628
Molecular FormulaC30H51N2+
Molecular Weight439.75 g/mol
Exact Mass439.40
IUPAC Name2-heptyl-1-(3-phenylpropyl)-3-undecylimidazol-1-ium
SMILESCCCCCCCCCCCn1cc[n+](CCCc2ccccc2)c1CCCCCCC
InChIInChI=1S/C30H51N2/c1-3-5-7-9-10-11-12-14-19-25-31-27-28-32(30(31)24-18-13-8-6-4-2)26-20-23-29-21-16-15-17-22-29/h15-17,21-22,27-28H,3-14,18-20,23-26H2,1-2H3/q+1
InChIKeyXVDSWSPZMRQMOL-UHFFFAOYSA-N
XLogP8.45
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.75
LogP ≤ 58.45
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
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-heptyl-1-(3-phenylpropyl)-3-undecylimidazol-1-ium?
The IUPAC name of 2-heptyl-1-(3-phenylpropyl)-3-undecylimidazol-1-ium (CID 87808628) is 2-heptyl-1-(3-phenylpropyl)-3-undecylimidazol-1-ium.
What is the SMILES notation for 2-heptyl-1-(3-phenylpropyl)-3-undecylimidazol-1-ium?
The canonical SMILES for 2-heptyl-1-(3-phenylpropyl)-3-undecylimidazol-1-ium is CCCCCCCCCCCn1cc[n+](CCCc2ccccc2)c1CCCCCCC.
What is the InChIKey of 2-heptyl-1-(3-phenylpropyl)-3-undecylimidazol-1-ium?
The InChIKey is XVDSWSPZMRQMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N2/c1-3-5-7-9-10-11-12-14-19-25-31-27-28-32(30(31)24-18-13-8-6-4-2)26-20-23-29-21-16-15-17-22-29/h15-17,21-22,27-28H,3-14,18-20,23-26H2,1-2H3/q+1.
What are the key properties of 2-heptyl-1-(3-phenylpropyl)-3-undecylimidazol-1-ium?
2-heptyl-1-(3-phenylpropyl)-3-undecylimidazol-1-ium has a molecular weight of 439.75 g/mol, XLogP of 8.45, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-1-(3-phenylpropyl)-3-undecylimidazol-1-ium is sourced from PubChem (CID 87808628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).