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]

C36H28N2OS+2 — CID 168829390

IUPAC3',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]
SMILESCc1ccc2[n+](c1)C1(c3ccccc3-2)c2ccc3c(oc4c3ccc3c(C)c(C)sc34)c2-c2cc(C)c(C)c[n+]21
InChIInChI=1S/C36H28N2OS/c1-19-10-15-30-27-8-6-7-9-28(27)36(37(30)17-19)29-14-13-25-26-12-11-24-22(4)23(5)40-35(24)34(26)39-33(25)32(29)31-16-20(2)21(3)18-38(31)36/h6-18H,1-5H3/q+2
InChIKeyGVGKAVSTXSFOJJ-UHFFFAOYSA-N
MW536.70 g/mol
LogP8.18
Rot. Bonds

About 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]

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] (PubChem CID 168829390) has the molecular formula C36H28N2OS+2 and a molecular weight of 536.70 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name3',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]
PubChem CID168829390
Molecular FormulaC36H28N2OS+2
Molecular Weight536.70 g/mol
Exact Mass536.19
IUPAC Name3',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]
SMILESCc1ccc2[n+](c1)C1(c3ccccc3-2)c2ccc3c(oc4c3ccc3c(C)c(C)sc34)c2-c2cc(C)c(C)c[n+]21
InChIInChI=1S/C36H28N2OS/c1-19-10-15-30-27-8-6-7-9-28(27)36(37(30)17-19)29-14-13-25-26-12-11-24-22(4)23(5)40-35(24)34(26)39-33(25)32(29)31-16-20(2)21(3)18-38(31)36/h6-18H,1-5H3/q+2
InChIKeyGVGKAVSTXSFOJJ-UHFFFAOYSA-N
XLogP8.18
TPSA20.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.70
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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] with MolForge

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Related Compounds

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
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
[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
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
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
20-propan-2-ylspiro[12,15-dioxa-23-azoniaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18(23),19,21,26-dodecaene-24,6'-pyrido[2,1-a]isoindol-5-ium]
CID 168799249
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
2-(2,3-dimethyl-[1]benzothiolo[7,6-b][1]benzofuran-9-yl)-4,5-dimethylpyridine
CID 168829258
trimethyl-[27-(2-methylpropyl)spiro[32-oxa-24-azoniaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.024,29]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),24(29),25,27-pentadecaene-23,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]silane
CID 171748094
5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1',2',17-trimethyl-6-(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 158092061
[27-(1,1-dideuterio-2-methylpropyl)spiro[32-oxa-24-azoniaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.024,29]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),24(29),25,27-pentadecaene-23,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
CID 171748076
4-tert-butyl-2-(2,3-dimethyl-[1]benzothiolo[7,6-b][1]benzofuran-9-yl)-5-methylpyridine
CID 168829853

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is Cc1ccc2[n+](c1)C1(c3ccccc3-2)c2ccc3c(oc4c3ccc3c(C)c(C)sc34)c2-c2cc(C)c(C)c[n+]21.
What is the InChIKey of 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]?
The InChIKey is GVGKAVSTXSFOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2OS/c1-19-10-15-30-27-8-6-7-9-28(27)36(37(30)17-19)29-14-13-25-26-12-11-24-22(4)23(5)40-35(24)34(26)39-33(25)32(29)31-16-20(2)21(3)18-38(31)36/h6-18H,1-5H3/q+2.
What are the key properties of 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]?
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] has a molecular weight of 536.70 g/mol, XLogP of 8.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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] is sourced from PubChem (CID 168829390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).