(1-heptylpyrrol-1-ium-1-yl)-naphthalen-2-ylmethanone

C22H26NO+ — CID 23757263

IUPAC(1-heptylpyrrol-1-ium-1-yl)-naphthalen-2-ylmethanone
SMILESCCCCCCC[N+]1(C(=O)c2ccc3ccccc3c2)C=CC=C1
InChIInChI=1S/C22H26NO/c1-2-3-4-5-8-15-23(16-9-10-17-23)22(24)21-14-13-19-11-6-7-12-20(19)18-21/h6-7,9-14,16-18H,2-5,8,15H2,1H3/q+1
InChIKeyNAQGWBVIOZPCAL-UHFFFAOYSA-N
MW320.46 g/mol
LogP5.81
Rot. Bonds7

About (1-heptylpyrrol-1-ium-1-yl)-naphthalen-2-ylmethanone

(1-heptylpyrrol-1-ium-1-yl)-naphthalen-2-ylmethanone (PubChem CID 23757263) has the molecular formula C22H26NO+ and a molecular weight of 320.46 g/mol. Its IUPAC name is (1-heptylpyrrol-1-ium-1-yl)-naphthalen-2-ylmethanone.

Molecular Properties

Compound Name(1-heptylpyrrol-1-ium-1-yl)-naphthalen-2-ylmethanone
PubChem CID23757263
Molecular FormulaC22H26NO+
Molecular Weight320.46 g/mol
Exact Mass320.20
IUPAC Name(1-heptylpyrrol-1-ium-1-yl)-naphthalen-2-ylmethanone
SMILESCCCCCCC[N+]1(C(=O)c2ccc3ccccc3c2)C=CC=C1
InChIInChI=1S/C22H26NO/c1-2-3-4-5-8-15-23(16-9-10-17-23)22(24)21-14-13-19-11-6-7-12-20(19)18-21/h6-7,9-14,16-18H,2-5,8,15H2,1H3/q+1
InChIKeyNAQGWBVIOZPCAL-UHFFFAOYSA-N
XLogP5.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.46
LogP ≤ 55.81
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

naphthalen-2-yl-(1-pentylpyrrol-1-ium-1-yl)methanone
CID 23786465
(1-ethylpyrrol-1-ium-1-yl)-naphthalen-2-ylmethanone
CID 23872162
N-heptylnaphthalene-2-carboxamide
CID 91722099
N-octadecylnaphthalene-2-carboxamide
CID 20549010
N-pentylnaphthalene-2-carboxamide
CID 91722098
dodecyl-methyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium
CID 101026231
N,N-dibutylnaphthalene-2-carboxamide
CID 154151885
Te-butyl naphthalene-2-carbotelluroate
CID 10337284
2-methoxy-1-naphthalen-2-yltetradecan-1-one
CID 20979765
anthracene;hexan-1-ol
CID 174457209
naphthalene;octan-1-ol
CID 90016891
ethane;naphthalene-2-carboxylic acid;propane
CID 143443534

Frequently Asked Questions

What is the IUPAC name of (1-heptylpyrrol-1-ium-1-yl)-naphthalen-2-ylmethanone?
The IUPAC name of (1-heptylpyrrol-1-ium-1-yl)-naphthalen-2-ylmethanone (CID 23757263) is (1-heptylpyrrol-1-ium-1-yl)-naphthalen-2-ylmethanone.
What is the SMILES notation for (1-heptylpyrrol-1-ium-1-yl)-naphthalen-2-ylmethanone?
The canonical SMILES for (1-heptylpyrrol-1-ium-1-yl)-naphthalen-2-ylmethanone is CCCCCCC[N+]1(C(=O)c2ccc3ccccc3c2)C=CC=C1.
What is the InChIKey of (1-heptylpyrrol-1-ium-1-yl)-naphthalen-2-ylmethanone?
The InChIKey is NAQGWBVIOZPCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26NO/c1-2-3-4-5-8-15-23(16-9-10-17-23)22(24)21-14-13-19-11-6-7-12-20(19)18-21/h6-7,9-14,16-18H,2-5,8,15H2,1H3/q+1.
What are the key properties of (1-heptylpyrrol-1-ium-1-yl)-naphthalen-2-ylmethanone?
(1-heptylpyrrol-1-ium-1-yl)-naphthalen-2-ylmethanone has a molecular weight of 320.46 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-heptylpyrrol-1-ium-1-yl)-naphthalen-2-ylmethanone is sourced from PubChem (CID 23757263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).