1-[8-methoxy-1,4-bis(3-methylbutoxy)naphthalen-2-yl]-2-(3-methylimidazol-3-ium-1-yl)ethanone

C27H37N2O4+ — CID 172824365

IUPAC1-[8-methoxy-1,4-bis(3-methylbutoxy)naphthalen-2-yl]-2-(3-methylimidazol-3-ium-1-yl)ethanone
SMILESCOc1cccc2c(OCCC(C)C)cc(C(=O)Cn3cc[n+](C)c3)c(OCCC(C)C)c12
InChIInChI=1S/C27H37N2O4/c1-19(2)10-14-32-25-16-22(23(30)17-29-13-12-28(5)18-29)27(33-15-11-20(3)4)26-21(25)8-7-9-24(26)31-6/h7-9,12-13,16,18-20H,10-11,14-15,17H2,1-6H3/q+1
InChIKeyYJVVKJIKNOUPQW-UHFFFAOYSA-N
MW453.60 g/mol
LogP5.21
Rot. Bonds12

About 1-[8-methoxy-1,4-bis(3-methylbutoxy)naphthalen-2-yl]-2-(3-methylimidazol-3-ium-1-yl)ethanone

1-[8-methoxy-1,4-bis(3-methylbutoxy)naphthalen-2-yl]-2-(3-methylimidazol-3-ium-1-yl)ethanone (PubChem CID 172824365) has the molecular formula C27H37N2O4+ and a molecular weight of 453.60 g/mol. Its IUPAC name is 1-[8-methoxy-1,4-bis(3-methylbutoxy)naphthalen-2-yl]-2-(3-methylimidazol-3-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-[8-methoxy-1,4-bis(3-methylbutoxy)naphthalen-2-yl]-2-(3-methylimidazol-3-ium-1-yl)ethanone
PubChem CID172824365
Molecular FormulaC27H37N2O4+
Molecular Weight453.60 g/mol
Exact Mass453.27
IUPAC Name1-[8-methoxy-1,4-bis(3-methylbutoxy)naphthalen-2-yl]-2-(3-methylimidazol-3-ium-1-yl)ethanone
SMILESCOc1cccc2c(OCCC(C)C)cc(C(=O)Cn3cc[n+](C)c3)c(OCCC(C)C)c12
InChIInChI=1S/C27H37N2O4/c1-19(2)10-14-32-25-16-22(23(30)17-29-13-12-28(5)18-29)27(33-15-11-20(3)4)26-21(25)8-7-9-24(26)31-6/h7-9,12-13,16,18-20H,10-11,14-15,17H2,1-6H3/q+1
InChIKeyYJVVKJIKNOUPQW-UHFFFAOYSA-N
XLogP5.21
TPSA53.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.60
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[8-methoxy-1,4-bis(3-methylbutoxy)naphthalen-2-yl]-2-[3-[(4-nitrophenyl)methyl]-2H-imidazol-1-yl]ethanone
CID 162747338
3-methoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 61483895
ethyl 3-amino-2-(3-methylbutoxy)benzoate
CID 112579665
3-methoxy-N'-(2-methoxybenzoyl)-4-(3-methylbutoxy)benzohydrazide
CID 25486360
1-[[1,4-bis(3-methylbutoxy)naphthalen-2-yl]methyl]-3-(naphthalen-2-ylmethyl)imidazol-3-ium
CID 169273841
2-amino-4-methoxy-5-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 61484296
methyl 1,8-dimethoxy-4-prop-2-enoxynaphthalene-2-carboxylate
CID 10924646
2-(3-fluorophenyl)-4-(2-methoxyphenoxy)butanoic acid
CID 82136686
1-ethyl-2,3-bis(3-methylbutoxy)benzene
CID 91472485
[3-methoxy-2-(3-methylbutoxy)phenyl]methanamine
CID 43471421
1-(4,8-dimethoxynaphthalen-1-yl)-2-pyrrolidin-1-ylethanone;hydrochloride
CID 70553690
N-butan-2-yl-3-methoxy-N-methyl-4-(3-methylbutoxy)benzamide
CID 75872470

Frequently Asked Questions

What is the IUPAC name of 1-[8-methoxy-1,4-bis(3-methylbutoxy)naphthalen-2-yl]-2-(3-methylimidazol-3-ium-1-yl)ethanone?
The IUPAC name of 1-[8-methoxy-1,4-bis(3-methylbutoxy)naphthalen-2-yl]-2-(3-methylimidazol-3-ium-1-yl)ethanone (CID 172824365) is 1-[8-methoxy-1,4-bis(3-methylbutoxy)naphthalen-2-yl]-2-(3-methylimidazol-3-ium-1-yl)ethanone.
What is the SMILES notation for 1-[8-methoxy-1,4-bis(3-methylbutoxy)naphthalen-2-yl]-2-(3-methylimidazol-3-ium-1-yl)ethanone?
The canonical SMILES for 1-[8-methoxy-1,4-bis(3-methylbutoxy)naphthalen-2-yl]-2-(3-methylimidazol-3-ium-1-yl)ethanone is COc1cccc2c(OCCC(C)C)cc(C(=O)Cn3cc[n+](C)c3)c(OCCC(C)C)c12.
What is the InChIKey of 1-[8-methoxy-1,4-bis(3-methylbutoxy)naphthalen-2-yl]-2-(3-methylimidazol-3-ium-1-yl)ethanone?
The InChIKey is YJVVKJIKNOUPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N2O4/c1-19(2)10-14-32-25-16-22(23(30)17-29-13-12-28(5)18-29)27(33-15-11-20(3)4)26-21(25)8-7-9-24(26)31-6/h7-9,12-13,16,18-20H,10-11,14-15,17H2,1-6H3/q+1.
What are the key properties of 1-[8-methoxy-1,4-bis(3-methylbutoxy)naphthalen-2-yl]-2-(3-methylimidazol-3-ium-1-yl)ethanone?
1-[8-methoxy-1,4-bis(3-methylbutoxy)naphthalen-2-yl]-2-(3-methylimidazol-3-ium-1-yl)ethanone has a molecular weight of 453.60 g/mol, XLogP of 5.21, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-methoxy-1,4-bis(3-methylbutoxy)naphthalen-2-yl]-2-(3-methylimidazol-3-ium-1-yl)ethanone is sourced from PubChem (CID 172824365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).