N-[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-9H-xanthene-9-carboxamide bromide

C30H33BrN2O3 — CID 11678377

IUPACN-[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-9H-xanthene-9-carboxamide bromide
SMILESO=C(N[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C1c2ccccc2Oc2ccccc21.[Br-]
InChIInChI=1S/C30H32N2O3.BrH/c33-30(29-24-11-4-6-13-27(24)35-28-14-7-5-12-25(28)29)31-26-21-32(18-15-22(26)16-19-32)17-8-20-34-23-9-2-1-3-10-23;/h1-7,9-14,22,26,29H,8,15-21H2;1H/t22?,26-,32?;/m0./s1
InChIKeyRYPRTVDFRFJHLK-XDVWKIBCSA-N
MW549.51 g/mol
LogP2.12
Rot. Bonds7

About N-[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-9H-xanthene-9-carboxamide bromide

N-[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-9H-xanthene-9-carboxamide bromide (PubChem CID 11678377) has the molecular formula C30H33BrN2O3 and a molecular weight of 549.51 g/mol. Its IUPAC name is N-[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-9H-xanthene-9-carboxamide bromide.

Molecular Properties

Compound NameN-[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-9H-xanthene-9-carboxamide bromide
PubChem CID11678377
Molecular FormulaC30H33BrN2O3
Molecular Weight549.51 g/mol
Exact Mass548.17
IUPAC NameN-[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-9H-xanthene-9-carboxamide bromide
SMILESO=C(N[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C1c2ccccc2Oc2ccccc21.[Br-]
InChIInChI=1S/C30H32N2O3.BrH/c33-30(29-24-11-4-6-13-27(24)35-28-14-7-5-12-25(28)29)31-26-21-32(18-15-22(26)16-19-32)17-8-20-34-23-9-2-1-3-10-23;/h1-7,9-14,22,26,29H,8,15-21H2;1H/t22?,26-,32?;/m0./s1
InChIKeyRYPRTVDFRFJHLK-XDVWKIBCSA-N
XLogP2.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.51
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-9H-xanthene-9-carboxamide bromide?
The IUPAC name of N-[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-9H-xanthene-9-carboxamide bromide (CID 11678377) is N-[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-9H-xanthene-9-carboxamide bromide.
What is the SMILES notation for N-[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-9H-xanthene-9-carboxamide bromide?
The canonical SMILES for N-[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-9H-xanthene-9-carboxamide bromide is O=C(N[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C1c2ccccc2Oc2ccccc21.[Br-].
What is the InChIKey of N-[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-9H-xanthene-9-carboxamide bromide?
The InChIKey is RYPRTVDFRFJHLK-XDVWKIBCSA-N. The full InChI is InChI=1S/C30H32N2O3.BrH/c33-30(29-24-11-4-6-13-27(24)35-28-14-7-5-12-25(28)29)31-26-21-32(18-15-22(26)16-19-32)17-8-20-34-23-9-2-1-3-10-23;/h1-7,9-14,22,26,29H,8,15-21H2;1H/t22?,26-,32?;/m0./s1.
What are the key properties of N-[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-9H-xanthene-9-carboxamide bromide?
N-[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-9H-xanthene-9-carboxamide bromide has a molecular weight of 549.51 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-9H-xanthene-9-carboxamide bromide is sourced from PubChem (CID 11678377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).