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]

C49H46N2OS+2 — CID 168829751

About 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]

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] (PubChem CID 168829751) has the molecular formula C49H46N2OS+2 and a molecular weight of 710.99 g/mol. Its IUPAC name is 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].

Molecular Properties

• Compound Name: 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]
• PubChem CID: 168829751
• Molecular Formula: C49H46N2OS+2
• Molecular Weight: 710.99 g/mol
• Exact Mass: 710.33
• IUPAC Name: 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]
• SMILES: Cc1ccc2c(c1)C1(c3ccc4c(oc5c4ccc4c(C)c(C)sc45)c3-c3cc(-c4c(C)cccc4C)c(CC(C)(C)C)c[n+]31)[n+]1cc(C)c(C)cc1-2
• InChI: InChI=1S/C49H46N2OS/c1-26-14-15-37-40(20-26)49(50-24-30(5)29(4)21-41(37)50)39-19-18-35-36-17-16-34-31(6)32(7)53-47(34)46(36)52-45(35)44(39)42-22-38(43-27(2)12-11-13-28(43)3)33(25-51(42)49)23-48(8,9)10/h11-22,24-25H,23H2,1-10H3/q+2
• InChIKey: RYWVHKJHXSZQKI-UHFFFAOYSA-N
• XLogP: 12.05
• TPSA: 20.90 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.99
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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]?

The IUPAC name of 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) is 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].

What is the SMILES notation for 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]?

The canonical SMILES for 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] is Cc1ccc2c(c1)C1(c3ccc4c(oc5c4ccc4c(C)c(C)sc45)c3-c3cc(-c4c(C)cccc4C)c(CC(C)(C)C)c[n+]31)[n+]1cc(C)c(C)cc1-2.

What is the InChIKey of 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]?

The InChIKey is RYWVHKJHXSZQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46N2OS/c1-26-14-15-37-40(20-26)49(50-24-30(5)29(4)21-41(37)50)39-19-18-35-36-17-16-34-31(6)32(7)53-47(34)46(36)52-45(35)44(39)42-22-38(43-27(2)12-11-13-28(43)3)33(25-51(42)49)23-48(8,9)10/h11-22,24-25H,23H2,1-10H3/q+2.

What are the key properties of 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]?

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] has a molecular weight of 710.99 g/mol, XLogP of 12.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 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] is sourced from PubChem (CID 168829751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).