(1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide

C18H24BrNO3 — CID 11485849

IUPAC(1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide
SMILESO=C1OCCC[C@H]2O[N+]3(Cc4ccccc4)CCCC[C@@H]3[C@@H]12.[Br-]
InChIInChI=1S/C18H24NO3.BrH/c20-18-17-15-9-4-5-11-19(15,13-14-7-2-1-3-8-14)22-16(17)10-6-12-21-18;/h1-3,7-8,15-17H,4-6,9-13H2;1H/q+1;/p-1/t15-,16-,17-,19?;/m1./s1
InChIKeyXQBHBPNQUGARIQ-DXRKKBCGSA-M
MW382.30 g/mol
LogP-0.17
Rot. Bonds2

About (1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide

(1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide (PubChem CID 11485849) has the molecular formula C18H24BrNO3 and a molecular weight of 382.30 g/mol. Its IUPAC name is (1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide.

Molecular Properties

Compound Name(1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide
PubChem CID11485849
Molecular FormulaC18H24BrNO3
Molecular Weight382.30 g/mol
Exact Mass381.09
IUPAC Name(1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide
SMILESO=C1OCCC[C@H]2O[N+]3(Cc4ccccc4)CCCC[C@@H]3[C@@H]12.[Br-]
InChIInChI=1S/C18H24NO3.BrH/c20-18-17-15-9-4-5-11-19(15,13-14-7-2-1-3-8-14)22-16(17)10-6-12-21-18;/h1-3,7-8,15-17H,4-6,9-13H2;1H/q+1;/p-1/t15-,16-,17-,19?;/m1./s1
InChIKeyXQBHBPNQUGARIQ-DXRKKBCGSA-M
XLogP-0.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide with MolForge

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Related Compounds

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ethyl (3R,4S)-2-benzyl-3-phenyl-1,2-oxazolidine-4-carboxylate
CID 11056031
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diethyl 3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate
CID 162399831
diethyl (5S,10bS)-5-propan-2-yl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate
CID 162399833
diethyl (2S,10bS)-2-ethyl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate
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CID 15199278
(3R,3aS,7S,7aS)-1,7-dibenzyl-7-fluoro-3-methyl-3,3a,6,7a-tetrahydropyrano[4,3-c][1,2]oxazol-4-one
CID 15199279
ethyl (1R,2R,10bS)-2-fluoro-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 101139268
ethyl (1R,2R,10bS)-2-[bromo(difluoro)methyl]-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 101139269
ethyl (1R,2R,10bR)-2-fluoro-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 101139271

Frequently Asked Questions

What is the IUPAC name of (1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide?
The IUPAC name of (1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide (CID 11485849) is (1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide.
What is the SMILES notation for (1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide?
The canonical SMILES for (1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide is O=C1OCCC[C@H]2O[N+]3(Cc4ccccc4)CCCC[C@@H]3[C@@H]12.[Br-].
What is the InChIKey of (1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide?
The InChIKey is XQBHBPNQUGARIQ-DXRKKBCGSA-M. The full InChI is InChI=1S/C18H24NO3.BrH/c20-18-17-15-9-4-5-11-19(15,13-14-7-2-1-3-8-14)22-16(17)10-6-12-21-18;/h1-3,7-8,15-17H,4-6,9-13H2;1H/q+1;/p-1/t15-,16-,17-,19?;/m1./s1.
What are the key properties of (1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide?
(1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide has a molecular weight of 382.30 g/mol, XLogP of -0.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide is sourced from PubChem (CID 11485849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).