spiro[8,10-dihydronaphtho[1,2-f]isoindol-9-ium-9,1'-azinan-1-ium] bromide

C21H22BrN — CID 15099256

IUPACspiro[8,10-dihydronaphtho[1,2-f]isoindol-9-ium-9,1'-azinan-1-ium] bromide
SMILES[Br-].c1ccc2c(c1)ccc1cc3c(cc12)C[N+]1(CCCCC1)C3
InChIInChI=1S/C21H22N.BrH/c1-4-10-22(11-5-1)14-18-12-17-9-8-16-6-2-3-7-20(16)21(17)13-19(18)15-22;/h2-3,6-9,12-13H,1,4-5,10-11,14-15H2;1H/q+1;/p-1
InChIKeyNTZXTYNYFRBCNM-UHFFFAOYSA-M
MW368.32 g/mol
LogP2.01
Rot. Bonds

About spiro[8,10-dihydronaphtho[1,2-f]isoindol-9-ium-9,1'-azinan-1-ium] bromide

spiro[8,10-dihydronaphtho[1,2-f]isoindol-9-ium-9,1'-azinan-1-ium] bromide (PubChem CID 15099256) has the molecular formula C21H22BrN and a molecular weight of 368.32 g/mol. Its IUPAC name is spiro[8,10-dihydronaphtho[1,2-f]isoindol-9-ium-9,1'-azinan-1-ium] bromide.

Molecular Properties

Compound Namespiro[8,10-dihydronaphtho[1,2-f]isoindol-9-ium-9,1'-azinan-1-ium] bromide
PubChem CID15099256
Molecular FormulaC21H22BrN
Molecular Weight368.32 g/mol
Exact Mass367.09
IUPAC Namespiro[8,10-dihydronaphtho[1,2-f]isoindol-9-ium-9,1'-azinan-1-ium] bromide
SMILES[Br-].c1ccc2c(c1)ccc1cc3c(cc12)C[N+]1(CCCCC1)C3
InChIInChI=1S/C21H22N.BrH/c1-4-10-22(11-5-1)14-18-12-17-9-8-16-6-2-3-7-20(16)21(17)13-19(18)15-22;/h2-3,6-9,12-13H,1,4-5,10-11,14-15H2;1H/q+1;/p-1
InChIKeyNTZXTYNYFRBCNM-UHFFFAOYSA-M
XLogP2.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

spiro[8,10-dihydronaphtho[1,2-f]isoindol-9-ium-9,1'-azolidin-1-ium] bromide
CID 15099255
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
tetracyclo[8.5.0.02,7.012,14]pentadeca-1(15),2,4,6,8,10,12(14)-heptaene
CID 13353685
naphtho[1,2-b]phenanthrene
CID 5889
10,16-dimethylspiro[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-13,1'-azepan-1-ium]
CID 58321081
pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 160736098
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
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
tris(naphtho[1,2-b]phenanthrene);bis(pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene)
CID 160566024
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
CID 157090523
CID 157090523

Frequently Asked Questions

What is the IUPAC name of spiro[8,10-dihydronaphtho[1,2-f]isoindol-9-ium-9,1'-azinan-1-ium] bromide?
The IUPAC name of spiro[8,10-dihydronaphtho[1,2-f]isoindol-9-ium-9,1'-azinan-1-ium] bromide (CID 15099256) is spiro[8,10-dihydronaphtho[1,2-f]isoindol-9-ium-9,1'-azinan-1-ium] bromide.
What is the SMILES notation for spiro[8,10-dihydronaphtho[1,2-f]isoindol-9-ium-9,1'-azinan-1-ium] bromide?
The canonical SMILES for spiro[8,10-dihydronaphtho[1,2-f]isoindol-9-ium-9,1'-azinan-1-ium] bromide is [Br-].c1ccc2c(c1)ccc1cc3c(cc12)C[N+]1(CCCCC1)C3.
What is the InChIKey of spiro[8,10-dihydronaphtho[1,2-f]isoindol-9-ium-9,1'-azinan-1-ium] bromide?
The InChIKey is NTZXTYNYFRBCNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22N.BrH/c1-4-10-22(11-5-1)14-18-12-17-9-8-16-6-2-3-7-20(16)21(17)13-19(18)15-22;/h2-3,6-9,12-13H,1,4-5,10-11,14-15H2;1H/q+1;/p-1.
What are the key properties of spiro[8,10-dihydronaphtho[1,2-f]isoindol-9-ium-9,1'-azinan-1-ium] bromide?
spiro[8,10-dihydronaphtho[1,2-f]isoindol-9-ium-9,1'-azinan-1-ium] bromide has a molecular weight of 368.32 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[8,10-dihydronaphtho[1,2-f]isoindol-9-ium-9,1'-azinan-1-ium] bromide is sourced from PubChem (CID 15099256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).