3-butyl-4-methyl-1-[4-[3-[2-(3-methylphenyl)ethyl]-2-propyl-4,5-dihydroimidazol-4-yl]butyl]-2-propyl-4,5-dihydroimidazol-1-ium

C30H51N4+ — CID 102022036

IUPAC3-butyl-4-methyl-1-[4-[3-[2-(3-methylphenyl)ethyl]-2-propyl-4,5-dihydroimidazol-4-yl]butyl]-2-propyl-4,5-dihydroimidazol-1-ium
SMILESCCCCN1C(CCC)=[N+](CCCCC2CN=C(CCC)N2CCc2cccc(C)c2)CC1C
InChIInChI=1S/C30H51N4/c1-6-9-20-33-26(5)24-32(30(33)14-8-3)19-11-10-17-28-23-31-29(13-7-2)34(28)21-18-27-16-12-15-25(4)22-27/h12,15-16,22,26,28H,6-11,13-14,17-21,23-24H2,1-5H3/q+1
InChIKeyXTEFISYRVOKVIO-UHFFFAOYSA-N
MW467.77 g/mol
LogP6.31
Rot. Bonds15

About 3-butyl-4-methyl-1-[4-[3-[2-(3-methylphenyl)ethyl]-2-propyl-4,5-dihydroimidazol-4-yl]butyl]-2-propyl-4,5-dihydroimidazol-1-ium

3-butyl-4-methyl-1-[4-[3-[2-(3-methylphenyl)ethyl]-2-propyl-4,5-dihydroimidazol-4-yl]butyl]-2-propyl-4,5-dihydroimidazol-1-ium (PubChem CID 102022036) has the molecular formula C30H51N4+ and a molecular weight of 467.77 g/mol. Its IUPAC name is 3-butyl-4-methyl-1-[4-[3-[2-(3-methylphenyl)ethyl]-2-propyl-4,5-dihydroimidazol-4-yl]butyl]-2-propyl-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name3-butyl-4-methyl-1-[4-[3-[2-(3-methylphenyl)ethyl]-2-propyl-4,5-dihydroimidazol-4-yl]butyl]-2-propyl-4,5-dihydroimidazol-1-ium
PubChem CID102022036
Molecular FormulaC30H51N4+
Molecular Weight467.77 g/mol
Exact Mass467.41
IUPAC Name3-butyl-4-methyl-1-[4-[3-[2-(3-methylphenyl)ethyl]-2-propyl-4,5-dihydroimidazol-4-yl]butyl]-2-propyl-4,5-dihydroimidazol-1-ium
SMILESCCCCN1C(CCC)=[N+](CCCCC2CN=C(CCC)N2CCc2cccc(C)c2)CC1C
InChIInChI=1S/C30H51N4/c1-6-9-20-33-26(5)24-32(30(33)14-8-3)19-11-10-17-28-23-31-29(13-7-2)34(28)21-18-27-16-12-15-25(4)22-27/h12,15-16,22,26,28H,6-11,13-14,17-21,23-24H2,1-5H3/q+1
InChIKeyXTEFISYRVOKVIO-UHFFFAOYSA-N
XLogP6.31
TPSA21.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.77
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-5-[4-[2-imino-3-[2-(3-methylphenyl)ethyl]-4-propylimidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine
CID 123613214
(5S)-5-[4-[4-butan-2-yl-2-imino-3-[2-(3-methylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-heptyl-4,5-dihydroimidazol-2-amine
CID 126669561
5-hexyl-1-(3-methylphenyl)-4,5-dihydroimidazol-2-amine
CID 79505143
(5S)-5-(4-aminobutyl)-1-butyl-4,5-dihydroimidazol-2-amine
CID 23640806
ethane;1-methyl-3-pentylbenzene
CID 143267779
1-butyl-3-methylbenzene;ethane;propane
CID 142068173
1-(1-butylpyrrol-2-yl)-3-(3-methylphenyl)propan-1-one
CID 163213460
furan;1-methyl-3-propylbenzene
CID 90871497
1-[2-(3-bromophenyl)ethyl]-5-methyl-4,5-dihydroimidazol-2-amine
CID 135387196
1-methyl-3-[8-(3-methylphenyl)octyl]benzene
CID 22920080
1-butyl-N-[2-(3-methylphenyl)ethyl]imidazol-2-amine
CID 106569430
N-decyl-N-[(3-methylphenyl)methyl]decan-1-amine
CID 6426056

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-methyl-1-[4-[3-[2-(3-methylphenyl)ethyl]-2-propyl-4,5-dihydroimidazol-4-yl]butyl]-2-propyl-4,5-dihydroimidazol-1-ium?
The IUPAC name of 3-butyl-4-methyl-1-[4-[3-[2-(3-methylphenyl)ethyl]-2-propyl-4,5-dihydroimidazol-4-yl]butyl]-2-propyl-4,5-dihydroimidazol-1-ium (CID 102022036) is 3-butyl-4-methyl-1-[4-[3-[2-(3-methylphenyl)ethyl]-2-propyl-4,5-dihydroimidazol-4-yl]butyl]-2-propyl-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for 3-butyl-4-methyl-1-[4-[3-[2-(3-methylphenyl)ethyl]-2-propyl-4,5-dihydroimidazol-4-yl]butyl]-2-propyl-4,5-dihydroimidazol-1-ium?
The canonical SMILES for 3-butyl-4-methyl-1-[4-[3-[2-(3-methylphenyl)ethyl]-2-propyl-4,5-dihydroimidazol-4-yl]butyl]-2-propyl-4,5-dihydroimidazol-1-ium is CCCCN1C(CCC)=[N+](CCCCC2CN=C(CCC)N2CCc2cccc(C)c2)CC1C.
What is the InChIKey of 3-butyl-4-methyl-1-[4-[3-[2-(3-methylphenyl)ethyl]-2-propyl-4,5-dihydroimidazol-4-yl]butyl]-2-propyl-4,5-dihydroimidazol-1-ium?
The InChIKey is XTEFISYRVOKVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N4/c1-6-9-20-33-26(5)24-32(30(33)14-8-3)19-11-10-17-28-23-31-29(13-7-2)34(28)21-18-27-16-12-15-25(4)22-27/h12,15-16,22,26,28H,6-11,13-14,17-21,23-24H2,1-5H3/q+1.
What are the key properties of 3-butyl-4-methyl-1-[4-[3-[2-(3-methylphenyl)ethyl]-2-propyl-4,5-dihydroimidazol-4-yl]butyl]-2-propyl-4,5-dihydroimidazol-1-ium?
3-butyl-4-methyl-1-[4-[3-[2-(3-methylphenyl)ethyl]-2-propyl-4,5-dihydroimidazol-4-yl]butyl]-2-propyl-4,5-dihydroimidazol-1-ium has a molecular weight of 467.77 g/mol, XLogP of 6.31, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-methyl-1-[4-[3-[2-(3-methylphenyl)ethyl]-2-propyl-4,5-dihydroimidazol-4-yl]butyl]-2-propyl-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 102022036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).