naphthalen-2-yl-(1-pentylpyrrol-1-ium-1-yl)methanone

C20H22NO+ — CID 23786465

IUPACnaphthalen-2-yl-(1-pentylpyrrol-1-ium-1-yl)methanone
SMILESCCCCC[N+]1(C(=O)c2ccc3ccccc3c2)C=CC=C1
InChIInChI=1S/C20H22NO/c1-2-3-6-13-21(14-7-8-15-21)20(22)19-12-11-17-9-4-5-10-18(17)16-19/h4-5,7-12,14-16H,2-3,6,13H2,1H3/q+1
InChIKeyAIQMYBIUQGSITH-UHFFFAOYSA-N
MW292.40 g/mol
LogP5.03
Rot. Bonds5

About naphthalen-2-yl-(1-pentylpyrrol-1-ium-1-yl)methanone

naphthalen-2-yl-(1-pentylpyrrol-1-ium-1-yl)methanone (PubChem CID 23786465) has the molecular formula C20H22NO+ and a molecular weight of 292.40 g/mol. Its IUPAC name is naphthalen-2-yl-(1-pentylpyrrol-1-ium-1-yl)methanone.

Molecular Properties

Compound Namenaphthalen-2-yl-(1-pentylpyrrol-1-ium-1-yl)methanone
PubChem CID23786465
Molecular FormulaC20H22NO+
Molecular Weight292.40 g/mol
Exact Mass292.17
IUPAC Namenaphthalen-2-yl-(1-pentylpyrrol-1-ium-1-yl)methanone
SMILESCCCCC[N+]1(C(=O)c2ccc3ccccc3c2)C=CC=C1
InChIInChI=1S/C20H22NO/c1-2-3-6-13-21(14-7-8-15-21)20(22)19-12-11-17-9-4-5-10-18(17)16-19/h4-5,7-12,14-16H,2-3,6,13H2,1H3/q+1
InChIKeyAIQMYBIUQGSITH-UHFFFAOYSA-N
XLogP5.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.40
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(1-heptylpyrrol-1-ium-1-yl)-naphthalen-2-ylmethanone
CID 23757263
(1-ethylpyrrol-1-ium-1-yl)-naphthalen-2-ylmethanone
CID 23872162
N-pentylnaphthalene-2-carboxamide
CID 91722098
N-octadecylnaphthalene-2-carboxamide
CID 20549010
N-heptylnaphthalene-2-carboxamide
CID 91722099
N,N-dibutylnaphthalene-2-carboxamide
CID 154151885
Te-butyl naphthalene-2-carbotelluroate
CID 10337284
dodecyl-methyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium
CID 101026231
ethane;naphthalene-2-carboxylic acid;propane
CID 143443534
2-methoxy-1-naphthalen-2-yltetradecan-1-one
CID 20979765
N-propylnaphthalene-2-carboxamide
CID 6624536
3-butylimino-1-naphthalen-2-ylpropan-1-one
CID 91523483

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl-(1-pentylpyrrol-1-ium-1-yl)methanone?
The IUPAC name of naphthalen-2-yl-(1-pentylpyrrol-1-ium-1-yl)methanone (CID 23786465) is naphthalen-2-yl-(1-pentylpyrrol-1-ium-1-yl)methanone.
What is the SMILES notation for naphthalen-2-yl-(1-pentylpyrrol-1-ium-1-yl)methanone?
The canonical SMILES for naphthalen-2-yl-(1-pentylpyrrol-1-ium-1-yl)methanone is CCCCC[N+]1(C(=O)c2ccc3ccccc3c2)C=CC=C1.
What is the InChIKey of naphthalen-2-yl-(1-pentylpyrrol-1-ium-1-yl)methanone?
The InChIKey is AIQMYBIUQGSITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22NO/c1-2-3-6-13-21(14-7-8-15-21)20(22)19-12-11-17-9-4-5-10-18(17)16-19/h4-5,7-12,14-16H,2-3,6,13H2,1H3/q+1.
What are the key properties of naphthalen-2-yl-(1-pentylpyrrol-1-ium-1-yl)methanone?
naphthalen-2-yl-(1-pentylpyrrol-1-ium-1-yl)methanone has a molecular weight of 292.40 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl-(1-pentylpyrrol-1-ium-1-yl)methanone is sourced from PubChem (CID 23786465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).