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

C27H31N2+ — CID 123917179

IUPAC1-[1-(2,3-dihydronaphthalen-1-yl)ethyl]-3-[1-(6,7-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium
SMILESCC(c1cccc2c1=CCCC=2)N1C=[N+](C(C)C2=c3ccccc3=CCC2)CC1
InChIInChI=1S/C27H31N2/c1-20(24-15-7-11-22-9-3-5-13-26(22)24)28-17-18-29(19-28)21(2)25-16-8-12-23-10-4-6-14-27(23)25/h3,5,8-14,16,19-21H,4,6-7,15,17-18H2,1-2H3/q+1
InChIKeyDVKLFAOGGKHDBC-UHFFFAOYSA-N
MW383.56 g/mol
LogP2.27
Rot. Bonds4

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

1-[1-(2,3-dihydronaphthalen-1-yl)ethyl]-3-[1-(6,7-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium (PubChem CID 123917179) has the molecular formula C27H31N2+ and a molecular weight of 383.56 g/mol. Its IUPAC name is 1-[1-(2,3-dihydronaphthalen-1-yl)ethyl]-3-[1-(6,7-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name1-[1-(2,3-dihydronaphthalen-1-yl)ethyl]-3-[1-(6,7-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium
PubChem CID123917179
Molecular FormulaC27H31N2+
Molecular Weight383.56 g/mol
Exact Mass383.25
IUPAC Name1-[1-(2,3-dihydronaphthalen-1-yl)ethyl]-3-[1-(6,7-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium
SMILESCC(c1cccc2c1=CCCC=2)N1C=[N+](C(C)C2=c3ccccc3=CCC2)CC1
InChIInChI=1S/C27H31N2/c1-20(24-15-7-11-22-9-3-5-13-26(22)24)28-17-18-29(19-28)21(2)25-16-8-12-23-10-4-6-14-27(23)25/h3,5,8-14,16,19-21H,4,6-7,15,17-18H2,1-2H3/q+1
InChIKeyDVKLFAOGGKHDBC-UHFFFAOYSA-N
XLogP2.27
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 52.27
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-[1-(2,3-dihydronaphthalen-1-yl)ethyl]-3-[1-(6,7-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium?
The IUPAC name of 1-[1-(2,3-dihydronaphthalen-1-yl)ethyl]-3-[1-(6,7-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium (CID 123917179) is 1-[1-(2,3-dihydronaphthalen-1-yl)ethyl]-3-[1-(6,7-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for 1-[1-(2,3-dihydronaphthalen-1-yl)ethyl]-3-[1-(6,7-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium?
The canonical SMILES for 1-[1-(2,3-dihydronaphthalen-1-yl)ethyl]-3-[1-(6,7-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium is CC(c1cccc2c1=CCCC=2)N1C=[N+](C(C)C2=c3ccccc3=CCC2)CC1.
What is the InChIKey of 1-[1-(2,3-dihydronaphthalen-1-yl)ethyl]-3-[1-(6,7-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium?
The InChIKey is DVKLFAOGGKHDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N2/c1-20(24-15-7-11-22-9-3-5-13-26(22)24)28-17-18-29(19-28)21(2)25-16-8-12-23-10-4-6-14-27(23)25/h3,5,8-14,16,19-21H,4,6-7,15,17-18H2,1-2H3/q+1.
What are the key properties of 1-[1-(2,3-dihydronaphthalen-1-yl)ethyl]-3-[1-(6,7-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium?
1-[1-(2,3-dihydronaphthalen-1-yl)ethyl]-3-[1-(6,7-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium has a molecular weight of 383.56 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dihydronaphthalen-1-yl)ethyl]-3-[1-(6,7-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 123917179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).