1,1,2,4-tetrakis-decyl-5-methylimidazol-1-ium

C44H87N2+ — CID 69007509

IUPAC1,1,2,4-tetrakis-decyl-5-methylimidazol-1-ium
SMILESCCCCCCCCCCC1=NC(CCCCCCCCCC)=C(C)[N+]1(CCCCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C44H87N2/c1-6-10-14-18-22-26-30-34-38-43-42(5)46(40-36-32-28-24-20-16-12-8-3,41-37-33-29-25-21-17-13-9-4)44(45-43)39-35-31-27-23-19-15-11-7-2/h6-41H2,1-5H3/q+1
InChIKeyCTMPCGZDLDDEGW-UHFFFAOYSA-N
MW644.19 g/mol
LogP15.79
Rot. Bonds36

About 1,1,2,4-tetrakis-decyl-5-methylimidazol-1-ium

1,1,2,4-tetrakis-decyl-5-methylimidazol-1-ium (PubChem CID 69007509) has the molecular formula C44H87N2+ and a molecular weight of 644.19 g/mol. Its IUPAC name is 1,1,2,4-tetrakis-decyl-5-methylimidazol-1-ium.

Molecular Properties

Compound Name1,1,2,4-tetrakis-decyl-5-methylimidazol-1-ium
PubChem CID69007509
Molecular FormulaC44H87N2+
Molecular Weight644.19 g/mol
Exact Mass643.69
IUPAC Name1,1,2,4-tetrakis-decyl-5-methylimidazol-1-ium
SMILESCCCCCCCCCCC1=NC(CCCCCCCCCC)=C(C)[N+]1(CCCCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C44H87N2/c1-6-10-14-18-22-26-30-34-38-43-42(5)46(40-36-32-28-24-20-16-12-8-3,41-37-33-29-25-21-17-13-9-4)44(45-43)39-35-31-27-23-19-15-11-7-2/h6-41H2,1-5H3/q+1
InChIKeyCTMPCGZDLDDEGW-UHFFFAOYSA-N
XLogP15.79
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.19
LogP ≤ 515.79
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,4-tetrakis-decyl-5-methylimidazol-1-ium?
The IUPAC name of 1,1,2,4-tetrakis-decyl-5-methylimidazol-1-ium (CID 69007509) is 1,1,2,4-tetrakis-decyl-5-methylimidazol-1-ium.
What is the SMILES notation for 1,1,2,4-tetrakis-decyl-5-methylimidazol-1-ium?
The canonical SMILES for 1,1,2,4-tetrakis-decyl-5-methylimidazol-1-ium is CCCCCCCCCCC1=NC(CCCCCCCCCC)=C(C)[N+]1(CCCCCCCCCC)CCCCCCCCCC.
What is the InChIKey of 1,1,2,4-tetrakis-decyl-5-methylimidazol-1-ium?
The InChIKey is CTMPCGZDLDDEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H87N2/c1-6-10-14-18-22-26-30-34-38-43-42(5)46(40-36-32-28-24-20-16-12-8-3,41-37-33-29-25-21-17-13-9-4)44(45-43)39-35-31-27-23-19-15-11-7-2/h6-41H2,1-5H3/q+1.
What are the key properties of 1,1,2,4-tetrakis-decyl-5-methylimidazol-1-ium?
1,1,2,4-tetrakis-decyl-5-methylimidazol-1-ium has a molecular weight of 644.19 g/mol, XLogP of 15.79, 36 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,4-tetrakis-decyl-5-methylimidazol-1-ium is sourced from PubChem (CID 69007509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).