1-[1-(6,7-dihydronaphthalen-1-yl)ethyl]-3-[1-(2-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-3-ium

C28H33N2+ — CID 123933260

IUPAC1-[1-(6,7-dihydronaphthalen-1-yl)ethyl]-3-[1-(2-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-3-ium
SMILESCC1CC=c2ccccc2=C1C(C)[N+]1=CN(C(C)c2cccc3c2=CCCC=3)CC1
InChIInChI=1S/C28H33N2/c1-20-15-16-24-10-5-7-13-27(24)28(20)22(3)30-18-17-29(19-30)21(2)25-14-8-11-23-9-4-6-12-26(23)25/h5,7-14,16,19-22H,4,6,15,17-18H2,1-3H3/q+1
InChIKeyKJOCRJFPCQSPSZ-UHFFFAOYSA-N
MW397.59 g/mol
LogP2.52
Rot. Bonds4

About 1-[1-(6,7-dihydronaphthalen-1-yl)ethyl]-3-[1-(2-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-3-ium

1-[1-(6,7-dihydronaphthalen-1-yl)ethyl]-3-[1-(2-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-3-ium (PubChem CID 123933260) has the molecular formula C28H33N2+ and a molecular weight of 397.59 g/mol. Its IUPAC name is 1-[1-(6,7-dihydronaphthalen-1-yl)ethyl]-3-[1-(2-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-3-ium.

Molecular Properties

Compound Name1-[1-(6,7-dihydronaphthalen-1-yl)ethyl]-3-[1-(2-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-3-ium
PubChem CID123933260
Molecular FormulaC28H33N2+
Molecular Weight397.59 g/mol
Exact Mass397.26
IUPAC Name1-[1-(6,7-dihydronaphthalen-1-yl)ethyl]-3-[1-(2-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-3-ium
SMILESCC1CC=c2ccccc2=C1C(C)[N+]1=CN(C(C)c2cccc3c2=CCCC=3)CC1
InChIInChI=1S/C28H33N2/c1-20-15-16-24-10-5-7-13-27(24)28(20)22(3)30-18-17-29(19-30)21(2)25-14-8-11-23-9-4-6-12-26(23)25/h5,7-14,16,19-22H,4,6,15,17-18H2,1-3H3/q+1
InChIKeyKJOCRJFPCQSPSZ-UHFFFAOYSA-N
XLogP2.52
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[1-(6,7-dihydronaphthalen-1-yl)ethyl]-3-[1-(2-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[Cyclohexa-2,4-dien-1-yl(cyclohexyl)methyl]-2-(6,7-dihydronaphthalen-2-yl)-4,5-dihydroimidazole
CID 91540856
1-Ethyl-6-heptan-4-yl-3a,7a-dihydrobenzimidazole
CID 121336124
1-(6,7-Dihydronaphthalen-1-ylmethyl)-3-[1-(2,3,5,6-tetrahydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium
CID 123496316
1-(4-tert-butylcyclohexa-1,3-dien-1-yl)-3-[(1R,4S)-4-tert-butylcyclohex-2-en-1-yl]-4,5-dihydroimidazol-3-ium
CID 123533546
1-[1-(6,7-Dihydronaphthalen-1-yl)prop-2-ynyl]-3-[1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium
CID 123804469
1-[1-(2,3-Dihydronaphthalen-1-yl)ethyl]-3-[1-(6,7-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium
CID 123917179
1-[1-(2,3-Dihydronaphthalen-1-yl)ethyl]-3-(6,7-dihydronaphthalen-1-ylmethyl)-4,5-dihydroimidazol-3-ium
CID 124011447
1-[[(1R)-cyclohexa-2,4-dien-1-yl]-cyclohexa-1,5-dien-1-ylmethyl]-2-(4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-4,5-dihydroimidazole
CID 144078954
1-Methyl-4,6-di(propan-2-yl)-3a,7a-dihydrobenzimidazole
CID 169961158

Frequently Asked Questions

What is the IUPAC name of 1-[1-(6,7-dihydronaphthalen-1-yl)ethyl]-3-[1-(2-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-3-ium?
The IUPAC name of 1-[1-(6,7-dihydronaphthalen-1-yl)ethyl]-3-[1-(2-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-3-ium (CID 123933260) is 1-[1-(6,7-dihydronaphthalen-1-yl)ethyl]-3-[1-(2-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-3-ium.
What is the SMILES notation for 1-[1-(6,7-dihydronaphthalen-1-yl)ethyl]-3-[1-(2-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-3-ium?
The canonical SMILES for 1-[1-(6,7-dihydronaphthalen-1-yl)ethyl]-3-[1-(2-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-3-ium is CC1CC=c2ccccc2=C1C(C)[N+]1=CN(C(C)c2cccc3c2=CCCC=3)CC1.
What is the InChIKey of 1-[1-(6,7-dihydronaphthalen-1-yl)ethyl]-3-[1-(2-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-3-ium?
The InChIKey is KJOCRJFPCQSPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N2/c1-20-15-16-24-10-5-7-13-27(24)28(20)22(3)30-18-17-29(19-30)21(2)25-14-8-11-23-9-4-6-12-26(23)25/h5,7-14,16,19-22H,4,6,15,17-18H2,1-3H3/q+1.
What are the key properties of 1-[1-(6,7-dihydronaphthalen-1-yl)ethyl]-3-[1-(2-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-3-ium?
1-[1-(6,7-dihydronaphthalen-1-yl)ethyl]-3-[1-(2-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-3-ium has a molecular weight of 397.59 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6,7-dihydronaphthalen-1-yl)ethyl]-3-[1-(2-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-3-ium is sourced from PubChem (CID 123933260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).