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]

C26H24NO+ — CID 11744269

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]
SMILESc1ccc2cc3c(cc2c1)C[N+]1(CCOCC1)Cc1ccc2ccccc2c1-3
InChIInChI=1S/C26H24NO/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/q+1
InChIKeyAPBFUALZUSJECI-UHFFFAOYSA-N
MW366.48 g/mol
LogP5.52
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]

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] (PubChem CID 11744269) has the molecular formula C26H24NO+ and a molecular weight of 366.48 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].

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]
PubChem CID11744269
Molecular FormulaC26H24NO+
Molecular Weight366.48 g/mol
Exact Mass366.19
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]
SMILESc1ccc2cc3c(cc2c1)C[N+]1(CCOCC1)Cc1ccc2ccccc2c1-3
InChIInChI=1S/C26H24NO/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/q+1
InChIKeyAPBFUALZUSJECI-UHFFFAOYSA-N
XLogP5.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.48
LogP ≤ 55.52
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] with MolForge

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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] bromide
CID 11744268
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
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
spiro[8,10-dihydronaphtho[1,2-f]isoindol-9-ium-9,1'-azinan-1-ium] bromide
CID 15099256
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
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
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]?
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] (CID 11744269) 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].
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]?
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] is 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]?
The InChIKey is APBFUALZUSJECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24NO/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/q+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]?
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] has a molecular weight of 366.48 g/mol, XLogP of 5.52, 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] is sourced from PubChem (CID 11744269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).