6-tert-butyl-2',3',8'-trimethylspiro[20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19)-heptaene-9,6'-pyrido[2,1-a]isoindol-5-ium]

C36H36N2O+2 — CID 158286957

IUPAC6-tert-butyl-2',3',8'-trimethylspiro[20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19)-heptaene-9,6'-pyrido[2,1-a]isoindol-5-ium]
SMILESCc1ccc2c(c1)C1(c3ccc4c5c(oc4c3-c3ccc(C(C)(C)C)c[n+]31)CCCC5)[n+]1cc(C)c(C)cc1-2
InChIInChI=1S/C36H36N2O/c1-21-11-13-27-29(17-21)36(37-19-23(3)22(2)18-31(27)37)28-15-14-26-25-9-7-8-10-32(25)39-34(26)33(28)30-16-12-24(20-38(30)36)35(4,5)6/h11-20H,7-10H2,1-6H3/q+2
InChIKeyAARYRWAWNZHPIA-UHFFFAOYSA-N
MW512.70 g/mol
LogP7.37
Rot. Bonds

About 6-tert-butyl-2',3',8'-trimethylspiro[20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19)-heptaene-9,6'-pyrido[2,1-a]isoindol-5-ium]

6-tert-butyl-2',3',8'-trimethylspiro[20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19)-heptaene-9,6'-pyrido[2,1-a]isoindol-5-ium] (PubChem CID 158286957) has the molecular formula C36H36N2O+2 and a molecular weight of 512.70 g/mol. Its IUPAC name is 6-tert-butyl-2',3',8'-trimethylspiro[20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19)-heptaene-9,6'-pyrido[2,1-a]isoindol-5-ium].

Molecular Properties

Compound Name6-tert-butyl-2',3',8'-trimethylspiro[20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19)-heptaene-9,6'-pyrido[2,1-a]isoindol-5-ium]
PubChem CID158286957
Molecular FormulaC36H36N2O+2
Molecular Weight512.70 g/mol
Exact Mass512.28
IUPAC Name6-tert-butyl-2',3',8'-trimethylspiro[20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19)-heptaene-9,6'-pyrido[2,1-a]isoindol-5-ium]
SMILESCc1ccc2c(c1)C1(c3ccc4c5c(oc4c3-c3ccc(C(C)(C)C)c[n+]31)CCCC5)[n+]1cc(C)c(C)cc1-2
InChIInChI=1S/C36H36N2O/c1-21-11-13-27-29(17-21)36(37-19-23(3)22(2)18-31(27)37)28-15-14-26-25-9-7-8-10-32(25)39-34(26)33(28)30-16-12-24(20-38(30)36)35(4,5)6/h11-20H,7-10H2,1-6H3/q+2
InChIKeyAARYRWAWNZHPIA-UHFFFAOYSA-N
XLogP7.37
TPSA20.90 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.70
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-tert-butyl-2',3',8'-trimethylspiro[20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19)-heptaene-9,6'-pyrido[2,1-a]isoindol-5-ium] with MolForge

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Related Compounds

spiro[3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4(9),11,15,17,19,21,23-nonaene-14,6'-pyrido[2,1-a]isoindol-5-ium]
CID 158736506
4,5,6,7-tetradeuterio-2',3',8',19-tetramethylspiro[23-oxa-20-thia-8-azoniahexacyclo[11.10.0.02,10.03,8.014,22.017,21]tricosa-1(13),2(10),3,5,7,11,14(22),15,17(21),18-decaene-9,6'-pyrido[2,1-a]isoindol-5-ium]
CID 168829874
5-(2,6-dimethylphenyl)-6-(2,2-dimethylpropyl)-2',3',8',18,19-pentamethylspiro[23-oxa-20-thia-8-azoniahexacyclo[11.10.0.02,10.03,8.014,22.017,21]tricosa-1(13),2(10),3(8),4,6,11,14(22),15,17(21),18-decaene-9,6'-pyrido[2,1-a]isoindol-5-ium]
CID 168829751
3',5,6,18,19-pentamethylspiro[23-oxa-20-thia-8-azoniahexacyclo[11.10.0.02,10.03,8.014,22.017,21]tricosa-1(13),2(10),3(8),4,6,11,14(22),15,17(21),18-decaene-9,6'-pyrido[2,1-a]isoindol-5-ium]
CID 168829390
[2'-(2,2-dimethylpropyl)-8'-methyl-22-(2,4,6-trimethylphenyl)spiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
CID 167355481
[22-(2,6-dimethyl-4-phenylphenyl)-2'-(2,2-dimethylpropyl)-8'-methylspiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
CID 167355566
2',17-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)-3'-(trideuteriomethyl)spiro[20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene-9,6'-pyrido[2,1-a]isoindol-5-ium]
CID 161324844
trimethyl-[8'-methyl-2'-(2-methylpropyl)-22-(2,4,6-trimethylphenyl)spiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]silane
CID 167355137
[22-(2,5-diphenylphenyl)-20-fluoro-2'-methyl-7-(4-methylphenyl)-8'-phenylspiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16(21),17,19-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
CID 167355495
2,5-dimethyl-N-(7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide
CID 3483588
[27-(2-deuteriopropan-2-yl)-26-(trideuteriomethyl)spiro[32-oxa-24-azoniaoctacyclo[16.14.0.02,15.03,8.09,14.019,31.022,30.024,29]dotriaconta-1(18),2(15),3,5,7,9,11,13,16,19(31),20,22(30),24(29),25,27-pentadecaene-23,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
CID 171748060
2-tert-butyl-9,9-difluoro-7-methylfluorene;ethane
CID 157036733

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2',3',8'-trimethylspiro[20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19)-heptaene-9,6'-pyrido[2,1-a]isoindol-5-ium]?
The IUPAC name of 6-tert-butyl-2',3',8'-trimethylspiro[20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19)-heptaene-9,6'-pyrido[2,1-a]isoindol-5-ium] (CID 158286957) is 6-tert-butyl-2',3',8'-trimethylspiro[20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19)-heptaene-9,6'-pyrido[2,1-a]isoindol-5-ium].
What is the SMILES notation for 6-tert-butyl-2',3',8'-trimethylspiro[20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19)-heptaene-9,6'-pyrido[2,1-a]isoindol-5-ium]?
The canonical SMILES for 6-tert-butyl-2',3',8'-trimethylspiro[20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19)-heptaene-9,6'-pyrido[2,1-a]isoindol-5-ium] is Cc1ccc2c(c1)C1(c3ccc4c5c(oc4c3-c3ccc(C(C)(C)C)c[n+]31)CCCC5)[n+]1cc(C)c(C)cc1-2.
What is the InChIKey of 6-tert-butyl-2',3',8'-trimethylspiro[20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19)-heptaene-9,6'-pyrido[2,1-a]isoindol-5-ium]?
The InChIKey is AARYRWAWNZHPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O/c1-21-11-13-27-29(17-21)36(37-19-23(3)22(2)18-31(27)37)28-15-14-26-25-9-7-8-10-32(25)39-34(26)33(28)30-16-12-24(20-38(30)36)35(4,5)6/h11-20H,7-10H2,1-6H3/q+2.
What are the key properties of 6-tert-butyl-2',3',8'-trimethylspiro[20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19)-heptaene-9,6'-pyrido[2,1-a]isoindol-5-ium]?
6-tert-butyl-2',3',8'-trimethylspiro[20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19)-heptaene-9,6'-pyrido[2,1-a]isoindol-5-ium] has a molecular weight of 512.70 g/mol, XLogP of 7.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2',3',8'-trimethylspiro[20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19)-heptaene-9,6'-pyrido[2,1-a]isoindol-5-ium] is sourced from PubChem (CID 158286957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).