1,3-bis[(1S)-1-naphthalen-1-ylethyl]imidazol-1-ium chloride

C27H25ClN2 — CID 156599776

IUPAC1,3-bis[(1S)-1-naphthalen-1-ylethyl]imidazol-1-ium chloride
SMILESC[C@@H](c1cccc2ccccc12)n1cc[n+]([C@@H](C)c2cccc3ccccc23)c1.[Cl-]
InChIInChI=1S/C27H25N2.ClH/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;/h3-21H,1-2H3;1H/q+1;/p-1/t20-,21-;/m0./s1
InChIKeyWWHXAWYJVJOCDY-GUTACTQSSA-M
MW412.96 g/mol
LogP3.30
Rot. Bonds4

About 1,3-bis[(1S)-1-naphthalen-1-ylethyl]imidazol-1-ium chloride

1,3-bis[(1S)-1-naphthalen-1-ylethyl]imidazol-1-ium chloride (PubChem CID 156599776) has the molecular formula C27H25ClN2 and a molecular weight of 412.96 g/mol. Its IUPAC name is 1,3-bis[(1S)-1-naphthalen-1-ylethyl]imidazol-1-ium chloride.

Molecular Properties

Compound Name1,3-bis[(1S)-1-naphthalen-1-ylethyl]imidazol-1-ium chloride
PubChem CID156599776
Molecular FormulaC27H25ClN2
Molecular Weight412.96 g/mol
Exact Mass412.17
IUPAC Name1,3-bis[(1S)-1-naphthalen-1-ylethyl]imidazol-1-ium chloride
SMILESC[C@@H](c1cccc2ccccc12)n1cc[n+]([C@@H](C)c2cccc3ccccc23)c1.[Cl-]
InChIInChI=1S/C27H25N2.ClH/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;/h3-21H,1-2H3;1H/q+1;/p-1/t20-,21-;/m0./s1
InChIKeyWWHXAWYJVJOCDY-GUTACTQSSA-M
XLogP3.30
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.96
LogP ≤ 53.30
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 1,3-bis[(1S)-1-naphthalen-1-ylethyl]imidazol-1-ium chloride?
The IUPAC name of 1,3-bis[(1S)-1-naphthalen-1-ylethyl]imidazol-1-ium chloride (CID 156599776) is 1,3-bis[(1S)-1-naphthalen-1-ylethyl]imidazol-1-ium chloride.
What is the SMILES notation for 1,3-bis[(1S)-1-naphthalen-1-ylethyl]imidazol-1-ium chloride?
The canonical SMILES for 1,3-bis[(1S)-1-naphthalen-1-ylethyl]imidazol-1-ium chloride is C[C@@H](c1cccc2ccccc12)n1cc[n+]([C@@H](C)c2cccc3ccccc23)c1.[Cl-].
What is the InChIKey of 1,3-bis[(1S)-1-naphthalen-1-ylethyl]imidazol-1-ium chloride?
The InChIKey is WWHXAWYJVJOCDY-GUTACTQSSA-M. The full InChI is InChI=1S/C27H25N2.ClH/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;/h3-21H,1-2H3;1H/q+1;/p-1/t20-,21-;/m0./s1.
What are the key properties of 1,3-bis[(1S)-1-naphthalen-1-ylethyl]imidazol-1-ium chloride?
1,3-bis[(1S)-1-naphthalen-1-ylethyl]imidazol-1-ium chloride has a molecular weight of 412.96 g/mol, XLogP of 3.30, 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)-1-naphthalen-1-ylethyl]imidazol-1-ium chloride is sourced from PubChem (CID 156599776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).