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

C26H31N2+ — CID 123496316

IUPAC1-(6,7-dihydronaphthalen-1-ylmethyl)-3-[1-(2,3,5,6-tetrahydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium
SMILESCC(C1=C2C=CCCC2=CCC1)N1C=[N+](Cc2cccc3c2=CCCC=3)CC1
InChIInChI=1S/C26H31N2/c1-20(24-15-7-11-22-9-3-5-14-26(22)24)28-17-16-27(19-28)18-23-12-6-10-21-8-2-4-13-25(21)23/h5-6,8,10-14,19-20H,2-4,7,9,15-18H2,1H3/q+1
InChIKeyHZJKLTOBNIWYFI-UHFFFAOYSA-N
MW371.55 g/mol
LogP3.65
Rot. Bonds4

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

1-(6,7-dihydronaphthalen-1-ylmethyl)-3-[1-(2,3,5,6-tetrahydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium (PubChem CID 123496316) has the molecular formula C26H31N2+ and a molecular weight of 371.55 g/mol. Its IUPAC name is 1-(6,7-dihydronaphthalen-1-ylmethyl)-3-[1-(2,3,5,6-tetrahydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name1-(6,7-dihydronaphthalen-1-ylmethyl)-3-[1-(2,3,5,6-tetrahydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium
PubChem CID123496316
Molecular FormulaC26H31N2+
Molecular Weight371.55 g/mol
Exact Mass371.25
IUPAC Name1-(6,7-dihydronaphthalen-1-ylmethyl)-3-[1-(2,3,5,6-tetrahydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium
SMILESCC(C1=C2C=CCCC2=CCC1)N1C=[N+](Cc2cccc3c2=CCCC=3)CC1
InChIInChI=1S/C26H31N2/c1-20(24-15-7-11-22-9-3-5-14-26(22)24)28-17-16-27(19-28)18-23-12-6-10-21-8-2-4-13-25(21)23/h5-6,8,10-14,19-20H,2-4,7,9,15-18H2,1H3/q+1
InChIKeyHZJKLTOBNIWYFI-UHFFFAOYSA-N
XLogP3.65
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydronaphthalen-1-ylmethyl)-3-[1-(2,3,5,6-tetrahydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium?
The IUPAC name of 1-(6,7-dihydronaphthalen-1-ylmethyl)-3-[1-(2,3,5,6-tetrahydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium (CID 123496316) is 1-(6,7-dihydronaphthalen-1-ylmethyl)-3-[1-(2,3,5,6-tetrahydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for 1-(6,7-dihydronaphthalen-1-ylmethyl)-3-[1-(2,3,5,6-tetrahydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium?
The canonical SMILES for 1-(6,7-dihydronaphthalen-1-ylmethyl)-3-[1-(2,3,5,6-tetrahydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium is CC(C1=C2C=CCCC2=CCC1)N1C=[N+](Cc2cccc3c2=CCCC=3)CC1.
What is the InChIKey of 1-(6,7-dihydronaphthalen-1-ylmethyl)-3-[1-(2,3,5,6-tetrahydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium?
The InChIKey is HZJKLTOBNIWYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N2/c1-20(24-15-7-11-22-9-3-5-14-26(22)24)28-17-16-27(19-28)18-23-12-6-10-21-8-2-4-13-25(21)23/h5-6,8,10-14,19-20H,2-4,7,9,15-18H2,1H3/q+1.
What are the key properties of 1-(6,7-dihydronaphthalen-1-ylmethyl)-3-[1-(2,3,5,6-tetrahydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium?
1-(6,7-dihydronaphthalen-1-ylmethyl)-3-[1-(2,3,5,6-tetrahydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium has a molecular weight of 371.55 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydronaphthalen-1-ylmethyl)-3-[1-(2,3,5,6-tetrahydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 123496316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).