1,3-bis[(1S)-2,2-dimethyl-1-naphthalen-1-ylpropyl]-4,5-dihydroimidazol-1-ium iodide

C33H39IN2 — CID 127262560

IUPAC1,3-bis[(1S)-2,2-dimethyl-1-naphthalen-1-ylpropyl]-4,5-dihydroimidazol-1-ium iodide
SMILESCC(C)(C)[C@@H](c1cccc2ccccc12)N1C=[N+]([C@H](c2cccc3ccccc23)C(C)(C)C)CC1.[I-]
InChIInChI=1S/C33H39N2.HI/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;/h7-20,23,30-31H,21-22H2,1-6H3;1H/q+1;/p-1/t30-,31-;/m1./s1
InChIKeyFBAXFNUYKXNWGQ-XBPPRYKJSA-M
MW590.59 g/mol
LogP5.23
Rot. Bonds4

About 1,3-bis[(1S)-2,2-dimethyl-1-naphthalen-1-ylpropyl]-4,5-dihydroimidazol-1-ium iodide

1,3-bis[(1S)-2,2-dimethyl-1-naphthalen-1-ylpropyl]-4,5-dihydroimidazol-1-ium iodide (PubChem CID 127262560) has the molecular formula C33H39IN2 and a molecular weight of 590.59 g/mol. Its IUPAC name is 1,3-bis[(1S)-2,2-dimethyl-1-naphthalen-1-ylpropyl]-4,5-dihydroimidazol-1-ium iodide.

Molecular Properties

Compound Name1,3-bis[(1S)-2,2-dimethyl-1-naphthalen-1-ylpropyl]-4,5-dihydroimidazol-1-ium iodide
PubChem CID127262560
Molecular FormulaC33H39IN2
Molecular Weight590.59 g/mol
Exact Mass590.22
IUPAC Name1,3-bis[(1S)-2,2-dimethyl-1-naphthalen-1-ylpropyl]-4,5-dihydroimidazol-1-ium iodide
SMILESCC(C)(C)[C@@H](c1cccc2ccccc12)N1C=[N+]([C@H](c2cccc3ccccc23)C(C)(C)C)CC1.[I-]
InChIInChI=1S/C33H39N2.HI/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;/h7-20,23,30-31H,21-22H2,1-6H3;1H/q+1;/p-1/t30-,31-;/m1./s1
InChIKeyFBAXFNUYKXNWGQ-XBPPRYKJSA-M
XLogP5.23
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.59
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[(1R)-2,2-dimethyl-1-naphthalen-1-ylpropyl]imidazol-1-ium
CID 71770977
(1R)-N,N,2,2-tetramethyl-1-naphthalen-1-ylpropan-1-amine
CID 102257505
1-[(1R)-1-naphthalen-1-ylethyl]pyrrolidin-2-one
CID 162354731
1-(2-methyl-1-naphthalen-1-ylpropyl)naphthalene
CID 174755343
(4-methylthiomorpholin-3-yl)-naphthalen-1-ylmethanamine
CID 106444468
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
N-methyl-1-(2-methylphenyl)-1-naphthalen-1-ylmethanamine
CID 62717419
1-(3-chloropentan-2-yl)naphthalene
CID 79308301
1-amino-2-methyl-1-naphthalen-1-ylpropan-2-ol
CID 23091320
(1S,2S)-1,2-dinaphthalen-1-ylethane-1,2-diol
CID 10470897

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(1S)-2,2-dimethyl-1-naphthalen-1-ylpropyl]-4,5-dihydroimidazol-1-ium iodide?
The IUPAC name of 1,3-bis[(1S)-2,2-dimethyl-1-naphthalen-1-ylpropyl]-4,5-dihydroimidazol-1-ium iodide (CID 127262560) is 1,3-bis[(1S)-2,2-dimethyl-1-naphthalen-1-ylpropyl]-4,5-dihydroimidazol-1-ium iodide.
What is the SMILES notation for 1,3-bis[(1S)-2,2-dimethyl-1-naphthalen-1-ylpropyl]-4,5-dihydroimidazol-1-ium iodide?
The canonical SMILES for 1,3-bis[(1S)-2,2-dimethyl-1-naphthalen-1-ylpropyl]-4,5-dihydroimidazol-1-ium iodide is CC(C)(C)[C@@H](c1cccc2ccccc12)N1C=[N+]([C@H](c2cccc3ccccc23)C(C)(C)C)CC1.[I-].
What is the InChIKey of 1,3-bis[(1S)-2,2-dimethyl-1-naphthalen-1-ylpropyl]-4,5-dihydroimidazol-1-ium iodide?
The InChIKey is FBAXFNUYKXNWGQ-XBPPRYKJSA-M. The full InChI is InChI=1S/C33H39N2.HI/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;/h7-20,23,30-31H,21-22H2,1-6H3;1H/q+1;/p-1/t30-,31-;/m1./s1.
What are the key properties of 1,3-bis[(1S)-2,2-dimethyl-1-naphthalen-1-ylpropyl]-4,5-dihydroimidazol-1-ium iodide?
1,3-bis[(1S)-2,2-dimethyl-1-naphthalen-1-ylpropyl]-4,5-dihydroimidazol-1-ium iodide has a molecular weight of 590.59 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(1S)-2,2-dimethyl-1-naphthalen-1-ylpropyl]-4,5-dihydroimidazol-1-ium iodide is sourced from PubChem (CID 127262560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).