spiro[1,4-oxazinan-4-ium-4,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene] bromide

C26H24BrNO — CID 11744268

IUPACspiro[1,4-oxazinan-4-ium-4,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene] bromide
SMILES[Br-].c1ccc2cc3c(cc2c1)C[N+]1(CCOCC1)Cc1ccc2ccccc2c1-3
InChIInChI=1S/C26H24NO.BrH/c1-2-7-21-16-25-23(15-20(21)6-1)18-27(11-13-28-14-12-27)17-22-10-9-19-5-3-4-8-24(19)26(22)25;/h1-10,15-16H,11-14,17-18H2;1H/q+1;/p-1
InChIKeyKFGUNCNSSGDOMC-UHFFFAOYSA-M
MW446.39 g/mol
LogP2.52
Rot. Bonds

About spiro[1,4-oxazinan-4-ium-4,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene] bromide

spiro[1,4-oxazinan-4-ium-4,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene] bromide (PubChem CID 11744268) has the molecular formula C26H24BrNO and a molecular weight of 446.39 g/mol. Its IUPAC name is spiro[1,4-oxazinan-4-ium-4,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene] bromide.

Molecular Properties

Compound Namespiro[1,4-oxazinan-4-ium-4,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene] bromide
PubChem CID11744268
Molecular FormulaC26H24BrNO
Molecular Weight446.39 g/mol
Exact Mass445.10
IUPAC Namespiro[1,4-oxazinan-4-ium-4,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene] bromide
SMILES[Br-].c1ccc2cc3c(cc2c1)C[N+]1(CCOCC1)Cc1ccc2ccccc2c1-3
InChIInChI=1S/C26H24NO.BrH/c1-2-7-21-16-25-23(15-20(21)6-1)18-27(11-13-28-14-12-27)17-22-10-9-19-5-3-4-8-24(19)26(22)25;/h1-10,15-16H,11-14,17-18H2;1H/q+1;/p-1
InChIKeyKFGUNCNSSGDOMC-UHFFFAOYSA-M
XLogP2.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze spiro[1,4-oxazinan-4-ium-4,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene] bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

spiro[1,4-oxazinan-4-ium-4,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene]
CID 11744269
10',16'-bis(3,4,5-trifluorophenyl)spiro[1,4,7,10-tetraoxa-13-azoniacyclopentadecane-13,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene] bromide
CID 11354867
spiro[8,10-dihydronaphtho[1,2-f]isoindol-9-ium-9,1'-azolidin-1-ium] bromide
CID 15099255
spiro[8,10-dihydronaphtho[1,2-f]isoindol-9-ium-9,1'-azinan-1-ium] bromide
CID 15099256
10',16'-bis(3,4,5-trifluorophenyl)-13,13'-spirobi[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]
CID 5095840
10',16'-bis(4-fluorophenyl)-13,13'-spirobi[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]
CID 101243212
4-(4-spiro[1,3-dihydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium]-4-ylphenyl)spiro[1,3-dihydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium] dibromide
CID 44659271
undecacyclo[22.18.0.03,22.04,20.06,18.08,17.011,16.025,41.028,40.029,38.030,35]dotetraconta-1(24),2,4(20),5,8(17),9,11,13,15,18,22,25(41),26,28(40),29(38),30,32,34,36-nonadecaene
CID 159117646
pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene
CID 2801713
12,15,18,21,42,45,48,51-octaoxanonacyclo[50.8.0.02,11.03,8.022,31.025,30.032,41.033,38.055,60]hexaconta-1(52),2(11),3,5,7,9,22(31),23,25,27,29,32(41),33,35,37,39,53,55,57,59-icosaene
CID 101060260
bis(1-(2-carboxynaphthalen-1-yl)naphthalene-2-carboxylic acid);bis(1,4-dioxane)
CID 139146760
bis(7,12-dihydroindeno[1,2-a]fluorene);11,12-dihydroindeno[2,1-a]fluorene;6,12-dihydroindeno[1,2-b]fluorene;10,12-dihydroindeno[2,1-b]fluorene;pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 158887137

Frequently Asked Questions

What is the IUPAC name of spiro[1,4-oxazinan-4-ium-4,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene] bromide?
The IUPAC name of spiro[1,4-oxazinan-4-ium-4,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene] bromide (CID 11744268) is spiro[1,4-oxazinan-4-ium-4,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene] bromide.
What is the SMILES notation for spiro[1,4-oxazinan-4-ium-4,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene] bromide?
The canonical SMILES for spiro[1,4-oxazinan-4-ium-4,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene] bromide is [Br-].c1ccc2cc3c(cc2c1)C[N+]1(CCOCC1)Cc1ccc2ccccc2c1-3.
What is the InChIKey of spiro[1,4-oxazinan-4-ium-4,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene] bromide?
The InChIKey is KFGUNCNSSGDOMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H24NO.BrH/c1-2-7-21-16-25-23(15-20(21)6-1)18-27(11-13-28-14-12-27)17-22-10-9-19-5-3-4-8-24(19)26(22)25;/h1-10,15-16H,11-14,17-18H2;1H/q+1;/p-1.
What are the key properties of spiro[1,4-oxazinan-4-ium-4,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene] bromide?
spiro[1,4-oxazinan-4-ium-4,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene] bromide has a molecular weight of 446.39 g/mol, XLogP of 2.52, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1,4-oxazinan-4-ium-4,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene] bromide is sourced from PubChem (CID 11744268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).