1,3-bis[(1R)-2,2-dimethyl-1-naphthalen-1-ylpropyl]imidazol-1-ium

C33H37N2+ — CID 71770977

IUPAC1,3-bis[(1R)-2,2-dimethyl-1-naphthalen-1-ylpropyl]imidazol-1-ium
SMILESCC(C)(C)[C@H](c1cccc2ccccc12)n1cc[n+]([C@@H](c2cccc3ccccc23)C(C)(C)C)c1
InChIInChI=1S/C33H37N2/c1-32(2,3)30(28-19-11-15-24-13-7-9-17-26(24)28)34-21-22-35(23-34)31(33(4,5)6)29-20-12-16-25-14-8-10-18-27(25)29/h7-23,30-31H,1-6H3/q+1/t30-,31-/m0/s1
InChIKeyUSBWUGXWICGYQK-CONSDPRKSA-N
MW461.67 g/mol
LogP8.35
Rot. Bonds4

About 1,3-bis[(1R)-2,2-dimethyl-1-naphthalen-1-ylpropyl]imidazol-1-ium

1,3-bis[(1R)-2,2-dimethyl-1-naphthalen-1-ylpropyl]imidazol-1-ium (PubChem CID 71770977) has the molecular formula C33H37N2+ and a molecular weight of 461.67 g/mol. Its IUPAC name is 1,3-bis[(1R)-2,2-dimethyl-1-naphthalen-1-ylpropyl]imidazol-1-ium.

Molecular Properties

Compound Name1,3-bis[(1R)-2,2-dimethyl-1-naphthalen-1-ylpropyl]imidazol-1-ium
PubChem CID71770977
Molecular FormulaC33H37N2+
Molecular Weight461.67 g/mol
Exact Mass461.30
IUPAC Name1,3-bis[(1R)-2,2-dimethyl-1-naphthalen-1-ylpropyl]imidazol-1-ium
SMILESCC(C)(C)[C@H](c1cccc2ccccc12)n1cc[n+]([C@@H](c2cccc3ccccc23)C(C)(C)C)c1
InChIInChI=1S/C33H37N2/c1-32(2,3)30(28-19-11-15-24-13-7-9-17-26(24)28)34-21-22-35(23-34)31(33(4,5)6)29-20-12-16-25-14-8-10-18-27(25)29/h7-23,30-31H,1-6H3/q+1/t30-,31-/m0/s1
InChIKeyUSBWUGXWICGYQK-CONSDPRKSA-N
XLogP8.35
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.67
LogP ≤ 58.35
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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Related Compounds

1,3-bis[(1S)-1-naphthalen-1-ylethyl]imidazol-1-ium chloride
CID 156599776
1,3-bis[(1S)-2,2-dimethyl-1-naphthalen-1-ylpropyl]-4,5-dihydroimidazol-1-ium iodide
CID 127262560
1-[(1R)-1-naphthalen-1-ylethyl]-3-[[2-[[3-[(1R)-1-naphthalen-1-ylethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium
CID 101432409
(1R)-N,N,2,2-tetramethyl-1-naphthalen-1-ylpropan-1-amine
CID 102257505
1-(2-methyl-1-naphthalen-1-ylpropyl)naphthalene
CID 174755343
N-ethyl-2,2-dimethyl-1-naphthalen-1-ylpropan-1-amine
CID 62716904
methanol;1-(2,2,5-trimethylhexan-3-yl)naphthalene
CID 144559923
2-methyl-1-naphthalen-1-ylpropan-1-amine
CID 14948205
1-(dinaphthalen-1-ylmethyl)pyridin-1-ium
CID 139416139
1-amino-2-methyl-1-naphthalen-1-ylpropan-2-ol
CID 23091320
(1S,2S)-1,2-dinaphthalen-1-ylethane-1,2-diol
CID 10470897
ethane;methane;1-propan-2-ylnaphthalene
CID 160778548

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(1R)-2,2-dimethyl-1-naphthalen-1-ylpropyl]imidazol-1-ium?
The IUPAC name of 1,3-bis[(1R)-2,2-dimethyl-1-naphthalen-1-ylpropyl]imidazol-1-ium (CID 71770977) is 1,3-bis[(1R)-2,2-dimethyl-1-naphthalen-1-ylpropyl]imidazol-1-ium.
What is the SMILES notation for 1,3-bis[(1R)-2,2-dimethyl-1-naphthalen-1-ylpropyl]imidazol-1-ium?
The canonical SMILES for 1,3-bis[(1R)-2,2-dimethyl-1-naphthalen-1-ylpropyl]imidazol-1-ium is CC(C)(C)[C@H](c1cccc2ccccc12)n1cc[n+]([C@@H](c2cccc3ccccc23)C(C)(C)C)c1.
What is the InChIKey of 1,3-bis[(1R)-2,2-dimethyl-1-naphthalen-1-ylpropyl]imidazol-1-ium?
The InChIKey is USBWUGXWICGYQK-CONSDPRKSA-N. The full InChI is InChI=1S/C33H37N2/c1-32(2,3)30(28-19-11-15-24-13-7-9-17-26(24)28)34-21-22-35(23-34)31(33(4,5)6)29-20-12-16-25-14-8-10-18-27(25)29/h7-23,30-31H,1-6H3/q+1/t30-,31-/m0/s1.
What are the key properties of 1,3-bis[(1R)-2,2-dimethyl-1-naphthalen-1-ylpropyl]imidazol-1-ium?
1,3-bis[(1R)-2,2-dimethyl-1-naphthalen-1-ylpropyl]imidazol-1-ium has a molecular weight of 461.67 g/mol, XLogP of 8.35, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(1R)-2,2-dimethyl-1-naphthalen-1-ylpropyl]imidazol-1-ium is sourced from PubChem (CID 71770977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).