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]

C35H26N2OS+2 — CID 168829874

IUPAC4,5,6,7-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]
SMILES[2H]c1c([2H])c([2H])[n+]2c(c1[2H])-c1c(ccc3c1oc1c3ccc3cc(C)sc31)C21c2cc(C)ccc2-c2cc(C)c(C)c[n+]21
InChIInChI=1S/C35H26N2OS/c1-19-8-10-26-28(15-19)35(37-18-21(3)20(2)16-30(26)37)27-13-12-24-25-11-9-23-17-22(4)39-34(23)33(25)38-32(24)31(27)29-7-5-6-14-36(29)35/h5-18H,1-4H3/q+2/i5D,6D,7D,14D
InChIKeyJZIZHXIVKUAWGZ-LOAQGFNMSA-N
MW526.70 g/mol
LogP7.87
Rot. Bonds

About 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]

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] (PubChem CID 168829874) has the molecular formula C35H26N2OS+2 and a molecular weight of 526.70 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name4,5,6,7-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]
PubChem CID168829874
Molecular FormulaC35H26N2OS+2
Molecular Weight526.70 g/mol
Exact Mass526.20
IUPAC Name4,5,6,7-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]
SMILES[2H]c1c([2H])c([2H])[n+]2c(c1[2H])-c1c(ccc3c1oc1c3ccc3cc(C)sc31)C21c2cc(C)ccc2-c2cc(C)c(C)c[n+]21
InChIInChI=1S/C35H26N2OS/c1-19-8-10-26-28(15-19)35(37-18-21(3)20(2)16-30(26)37)27-13-12-24-25-11-9-23-17-22(4)39-34(23)33(25)38-32(24)31(27)29-7-5-6-14-36(29)35/h5-18H,1-4H3/q+2/i5D,6D,7D,14D
InChIKeyJZIZHXIVKUAWGZ-LOAQGFNMSA-N
XLogP7.87
TPSA20.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.70
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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] 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
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
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
7-methyl-2-(7,9,9-trimethylfluoren-2-yl)-[1]benzothiolo[7,6-g][1]benzothiole
CID 71102116
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
[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'-(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
1,4,5-trimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium
CID 176822804
[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
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
[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

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is [2H]c1c([2H])c([2H])[n+]2c(c1[2H])-c1c(ccc3c1oc1c3ccc3cc(C)sc31)C21c2cc(C)ccc2-c2cc(C)c(C)c[n+]21.
What is the InChIKey of 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]?
The InChIKey is JZIZHXIVKUAWGZ-LOAQGFNMSA-N. The full InChI is InChI=1S/C35H26N2OS/c1-19-8-10-26-28(15-19)35(37-18-21(3)20(2)16-30(26)37)27-13-12-24-25-11-9-23-17-22(4)39-34(23)33(25)38-32(24)31(27)29-7-5-6-14-36(29)35/h5-18H,1-4H3/q+2/i5D,6D,7D,14D.
What are the key properties of 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]?
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] has a molecular weight of 526.70 g/mol, XLogP of 7.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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] is sourced from PubChem (CID 168829874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).