[(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl] dodecanoate

C36H51FN3O3+ — CID 177065649

IUPAC[(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[N+]1(CCCC(=O)c2ccc(F)cc2)CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3C
InChIInChI=1S/C36H51FN3O3/c1-3-4-5-6-7-8-9-10-11-17-35(42)43-40(25-13-16-34(41)28-18-20-29(37)21-19-28)26-22-32-31(27-40)30-14-12-15-33-36(30)39(32)24-23-38(33)2/h12,14-15,18-21,31-32H,3-11,13,16-17,22-27H2,1-2H3/q+1/t31-,32-,40?/m0/s1
InChIKeyRGQMXWRZEUFHBV-KVOTWUOUSA-N
MW592.82 g/mol
LogP7.81
Rot. Bonds16

About [(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl] dodecanoate

[(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl] dodecanoate (PubChem CID 177065649) has the molecular formula C36H51FN3O3+ and a molecular weight of 592.82 g/mol. Its IUPAC name is [(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl] dodecanoate.

Molecular Properties

Compound Name[(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl] dodecanoate
PubChem CID177065649
Molecular FormulaC36H51FN3O3+
Molecular Weight592.82 g/mol
Exact Mass592.39
IUPAC Name[(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[N+]1(CCCC(=O)c2ccc(F)cc2)CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3C
InChIInChI=1S/C36H51FN3O3/c1-3-4-5-6-7-8-9-10-11-17-35(42)43-40(25-13-16-34(41)28-18-20-29(37)21-19-28)26-22-32-31(27-40)30-14-12-15-33-36(30)39(32)24-23-38(33)2/h12,14-15,18-21,31-32H,3-11,13,16-17,22-27H2,1-2H3/q+1/t31-,32-,40?/m0/s1
InChIKeyRGQMXWRZEUFHBV-KVOTWUOUSA-N
XLogP7.81
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.82
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl] dodecanoate with MolForge

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Related Compounds

[(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl 2-methyl-2-propylpentanoate
CID 118697627
1-(4-fluorophenyl)-4-[(2R,8R)-14-methyl-1,5,14-triazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-trien-5-yl]butan-1-one
CID 90655127
1-(4-fluorophenyl)-4-[(2S,8S)-14-methyl-1,5,14-triazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-trien-5-yl]butan-1-one
CID 90655113
1-(4-fluorophenyl)-4-[(10R,15R)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
CID 90655125
octanoyloxymethyl (10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate
CID 118697640
[(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl propan-2-yl carbonate formate
CID 86268623
1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
CID 153491540
1-(4-fluorophenyl)-4-[(10R,15S)-4-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
CID 175665310
1-(4-methylphenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
CID 58806125
4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)butan-1-one
CID 153415795
1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]butan-1-one
CID 130184869
1-octanoyloxyethyl (10R,15S)-12-[4-oxo-4-(4-phosphanylphenyl)butyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate
CID 170320138

Frequently Asked Questions

What is the IUPAC name of [(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl] dodecanoate?
The IUPAC name of [(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl] dodecanoate (CID 177065649) is [(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl] dodecanoate.
What is the SMILES notation for [(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl] dodecanoate?
The canonical SMILES for [(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl] dodecanoate is CCCCCCCCCCCC(=O)O[N+]1(CCCC(=O)c2ccc(F)cc2)CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3C.
What is the InChIKey of [(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl] dodecanoate?
The InChIKey is RGQMXWRZEUFHBV-KVOTWUOUSA-N. The full InChI is InChI=1S/C36H51FN3O3/c1-3-4-5-6-7-8-9-10-11-17-35(42)43-40(25-13-16-34(41)28-18-20-29(37)21-19-28)26-22-32-31(27-40)30-14-12-15-33-36(30)39(32)24-23-38(33)2/h12,14-15,18-21,31-32H,3-11,13,16-17,22-27H2,1-2H3/q+1/t31-,32-,40?/m0/s1.
What are the key properties of [(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl] dodecanoate?
[(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl] dodecanoate has a molecular weight of 592.82 g/mol, XLogP of 7.81, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl] dodecanoate is sourced from PubChem (CID 177065649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).