2-hexadecyl-1-methyl-3-nonadecylimidazol-1-ium

C39H77N2+ — CID 87806315

IUPAC2-hexadecyl-1-methyl-3-nonadecylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCCCn1cc[n+](C)c1CCCCCCCCCCCCCCCC
InChIInChI=1S/C39H77N2/c1-4-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-36-41-38-37-40(3)39(41)35-33-31-29-27-25-23-19-17-15-13-11-9-7-5-2/h37-38H,4-36H2,1-3H3/q+1
InChIKeyMGOPVMQIPPVQIW-UHFFFAOYSA-N
MW574.06 g/mol
LogP12.99
Rot. Bonds33

About 2-hexadecyl-1-methyl-3-nonadecylimidazol-1-ium

2-hexadecyl-1-methyl-3-nonadecylimidazol-1-ium (PubChem CID 87806315) has the molecular formula C39H77N2+ and a molecular weight of 574.06 g/mol. Its IUPAC name is 2-hexadecyl-1-methyl-3-nonadecylimidazol-1-ium.

Molecular Properties

Compound Name2-hexadecyl-1-methyl-3-nonadecylimidazol-1-ium
PubChem CID87806315
Molecular FormulaC39H77N2+
Molecular Weight574.06 g/mol
Exact Mass573.61
IUPAC Name2-hexadecyl-1-methyl-3-nonadecylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCCCn1cc[n+](C)c1CCCCCCCCCCCCCCCC
InChIInChI=1S/C39H77N2/c1-4-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-36-41-38-37-40(3)39(41)35-33-31-29-27-25-23-19-17-15-13-11-9-7-5-2/h37-38H,4-36H2,1-3H3/q+1
InChIKeyMGOPVMQIPPVQIW-UHFFFAOYSA-N
XLogP12.99
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.06
LogP ≤ 512.99
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-heptyl-3-methyl-2-octylimidazol-3-ium
CID 87810602
1-dodecyl-3-methyl-2-pentadecylimidazol-3-ium
CID 87807119
2-decyl-1-methyl-3-undecylimidazol-1-ium
CID 87809509
1-dodecyl-3-methyl-2-octylimidazol-3-ium
CID 87810442
1-methyl-3-nonyl-2-undecylimidazol-1-ium
CID 87809117
2-heptadecyl-1-methyl-3-pentadecylimidazol-1-ium
CID 87807289
2-hexyl-1-methyl-3-undecylimidazol-1-ium
CID 87807929
2-decyl-1-hexadecyl-3-methylimidazol-3-ium
CID 87806952
1-methyl-3-octyl-2-undecylimidazol-1-ium
CID 87895741
1,2-dihexyl-3-methylimidazol-3-ium chloride
CID 175553406
1-methyl-3-pentyl-2-propylimidazol-1-ium
CID 87808273
2-dodecyl-1-ethyl-3-methylimidazol-3-ium
CID 87896582

Frequently Asked Questions

What is the IUPAC name of 2-hexadecyl-1-methyl-3-nonadecylimidazol-1-ium?
The IUPAC name of 2-hexadecyl-1-methyl-3-nonadecylimidazol-1-ium (CID 87806315) is 2-hexadecyl-1-methyl-3-nonadecylimidazol-1-ium.
What is the SMILES notation for 2-hexadecyl-1-methyl-3-nonadecylimidazol-1-ium?
The canonical SMILES for 2-hexadecyl-1-methyl-3-nonadecylimidazol-1-ium is CCCCCCCCCCCCCCCCCCCn1cc[n+](C)c1CCCCCCCCCCCCCCCC.
What is the InChIKey of 2-hexadecyl-1-methyl-3-nonadecylimidazol-1-ium?
The InChIKey is MGOPVMQIPPVQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H77N2/c1-4-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-36-41-38-37-40(3)39(41)35-33-31-29-27-25-23-19-17-15-13-11-9-7-5-2/h37-38H,4-36H2,1-3H3/q+1.
What are the key properties of 2-hexadecyl-1-methyl-3-nonadecylimidazol-1-ium?
2-hexadecyl-1-methyl-3-nonadecylimidazol-1-ium has a molecular weight of 574.06 g/mol, XLogP of 12.99, 33 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecyl-1-methyl-3-nonadecylimidazol-1-ium is sourced from PubChem (CID 87806315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).