1-propyl-3-[[4-[(3-propylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium

C20H28N4+2 — CID 139081696

IUPAC1-propyl-3-[[4-[(3-propylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium
SMILESCCCn1cc[n+](Cc2ccc(C[n+]3ccn(CCC)c3)cc2)c1
InChIInChI=1S/C20H28N4/c1-3-9-21-11-13-23(17-21)15-19-5-7-20(8-6-19)16-24-14-12-22(18-24)10-4-2/h5-8,11-14,17-18H,3-4,9-10,15-16H2,1-2H3/q+2
InChIKeyHLVYBJNDQCFKSN-UHFFFAOYSA-N
MW324.47 g/mol
LogP2.78
Rot. Bonds8

About 1-propyl-3-[[4-[(3-propylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium

1-propyl-3-[[4-[(3-propylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium (PubChem CID 139081696) has the molecular formula C20H28N4+2 and a molecular weight of 324.47 g/mol. Its IUPAC name is 1-propyl-3-[[4-[(3-propylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium.

Molecular Properties

Compound Name1-propyl-3-[[4-[(3-propylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium
PubChem CID139081696
Molecular FormulaC20H28N4+2
Molecular Weight324.47 g/mol
Exact Mass324.23
IUPAC Name1-propyl-3-[[4-[(3-propylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium
SMILESCCCn1cc[n+](Cc2ccc(C[n+]3ccn(CCC)c3)cc2)c1
InChIInChI=1S/C20H28N4/c1-3-9-21-11-13-23(17-21)15-19-5-7-20(8-6-19)16-24-14-12-22(18-24)10-4-2/h5-8,11-14,17-18H,3-4,9-10,15-16H2,1-2H3/q+2
InChIKeyHLVYBJNDQCFKSN-UHFFFAOYSA-N
XLogP2.78
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-propylimidazol-1-ium
CID 87808190
1-benzyl-3-heptylimidazol-1-ium
CID 87809088
1-benzyl-3-pentadecylimidazol-1-ium
CID 87812078
1-[(4-chlorophenyl)methyl]-3-octylimidazol-1-ium bromide
CID 88794670
1,4-bis[[4-[(3-octylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane
CID 162703003
1-[(4-decoxyphenyl)methyl]-3-[6-[3-[(4-decoxyphenyl)methyl]imidazol-3-ium-1-yl]hexyl]imidazol-1-ium dibromide
CID 175686330
CID 10837410
CID 10837410
trimethyl-[5-[3-[[4-(2-trimethylsilylethyl)phenyl]methyl]imidazol-3-ium-1-yl]pentyl]silane
CID 53325594
1-[(4-chlorophenyl)methyl]-3-(ethoxymethyl)imidazol-1-ium
CID 125115304
1,3-bis[(4-chlorophenyl)methyl]imidazol-1-ium chloride
CID 46185147
1-butyl-3-[[10-[(3-butylimidazol-1-ium-1-yl)methyl]anthracen-9-yl]methyl]imidazol-3-ium
CID 102468298
3-(3-benzylimidazol-3-ium-1-yl)propan-1-amine;3-(3-ethylimidazol-1-ium-1-yl)propan-1-amine;dibromide
CID 159249638

Frequently Asked Questions

What is the IUPAC name of 1-propyl-3-[[4-[(3-propylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium?
The IUPAC name of 1-propyl-3-[[4-[(3-propylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium (CID 139081696) is 1-propyl-3-[[4-[(3-propylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium.
What is the SMILES notation for 1-propyl-3-[[4-[(3-propylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium?
The canonical SMILES for 1-propyl-3-[[4-[(3-propylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium is CCCn1cc[n+](Cc2ccc(C[n+]3ccn(CCC)c3)cc2)c1.
What is the InChIKey of 1-propyl-3-[[4-[(3-propylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium?
The InChIKey is HLVYBJNDQCFKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4/c1-3-9-21-11-13-23(17-21)15-19-5-7-20(8-6-19)16-24-14-12-22(18-24)10-4-2/h5-8,11-14,17-18H,3-4,9-10,15-16H2,1-2H3/q+2.
What are the key properties of 1-propyl-3-[[4-[(3-propylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium?
1-propyl-3-[[4-[(3-propylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium has a molecular weight of 324.47 g/mol, XLogP of 2.78, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-3-[[4-[(3-propylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium is sourced from PubChem (CID 139081696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).