(1S,11R,12S,13R,14Z,19S,21S)-10-(3-ethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-2-yl)-14-ethylidene-16-methyl-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol

C39H42N4O+2 — CID 102145994

About (1S,11R,12S,13R,14Z,19S,21S)-10-(3-ethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-2-yl)-14-ethylidene-16-methyl-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol

(1S,11R,12S,13R,14Z,19S,21S)-10-(3-ethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-2-yl)-14-ethylidene-16-methyl-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol (PubChem CID 102145994) has the molecular formula C39H42N4O+2 and a molecular weight of 582.79 g/mol. Its IUPAC name is (1S,11R,12S,13R,14Z,19S,21S)-10-(3-ethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-2-yl)-14-ethylidene-16-methyl-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol.

Molecular Properties

• Compound Name: (1S,11R,12S,13R,14Z,19S,21S)-10-(3-ethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-2-yl)-14-ethylidene-16-methyl-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol
• PubChem CID: 102145994
• Molecular Formula: C39H42N4O+2
• Molecular Weight: 582.79 g/mol
• Exact Mass: 582.33
• IUPAC Name: (1S,11R,12S,13R,14Z,19S,21S)-10-(3-ethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-2-yl)-14-ethylidene-16-methyl-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol
• SMILES: C/C=C1\C[N+]2(C)CC[C@]34c5ccccc5N5C=C(c6cc7[n+](cc6CC)CCc6c-7[nH]c7ccccc67)[C@H](O)[C@H]([C@H]53)[C@H]1C[C@@H]42
• InChI: InChI=1S/C39H41N4O/c1-4-23-20-41-16-14-26-25-10-6-8-12-31(25)40-36(26)33(41)18-27(23)29-21-42-32-13-9-7-11-30(32)39-15-17-43(3)22-24(5-2)28(19-34(39)43)35(37(29)44)38(39)42/h5-13,18,20-21,28,34-35,37-38,44H,4,14-17,19,22H2,1-3H3/q+1/p+1/b24-5+/t28-,34-,35+,37-,38-,39+,43?/m0/s1
• InChIKey: XLYRMGWBFRJWAJ-CJEULNAVSA-O
• XLogP: 5.90
• TPSA: 43.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.79
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,11R,12S,13R,14Z,19S,21S)-10-(3-ethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-2-yl)-14-ethylidene-16-methyl-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol?

The IUPAC name of (1S,11R,12S,13R,14Z,19S,21S)-10-(3-ethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-2-yl)-14-ethylidene-16-methyl-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol (CID 102145994) is (1S,11R,12S,13R,14Z,19S,21S)-10-(3-ethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-2-yl)-14-ethylidene-16-methyl-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol.

What is the SMILES notation for (1S,11R,12S,13R,14Z,19S,21S)-10-(3-ethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-2-yl)-14-ethylidene-16-methyl-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol?

The canonical SMILES for (1S,11R,12S,13R,14Z,19S,21S)-10-(3-ethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-2-yl)-14-ethylidene-16-methyl-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol is C/C=C1\C[N+]2(C)CC[C@]34c5ccccc5N5C=C(c6cc7[n+](cc6CC)CCc6c-7[nH]c7ccccc67)[C@H](O)[C@H]([C@H]53)[C@H]1C[C@@H]42.

What is the InChIKey of (1S,11R,12S,13R,14Z,19S,21S)-10-(3-ethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-2-yl)-14-ethylidene-16-methyl-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol?

The InChIKey is XLYRMGWBFRJWAJ-CJEULNAVSA-O. The full InChI is InChI=1S/C39H41N4O/c1-4-23-20-41-16-14-26-25-10-6-8-12-31(25)40-36(26)33(41)18-27(23)29-21-42-32-13-9-7-11-30(32)39-15-17-43(3)22-24(5-2)28(19-34(39)43)35(37(29)44)38(39)42/h5-13,18,20-21,28,34-35,37-38,44H,4,14-17,19,22H2,1-3H3/q+1/p+1/b24-5+/t28-,34-,35+,37-,38-,39+,43?/m0/s1.

What are the key properties of (1S,11R,12S,13R,14Z,19S,21S)-10-(3-ethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-2-yl)-14-ethylidene-16-methyl-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol?

(1S,11R,12S,13R,14Z,19S,21S)-10-(3-ethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-2-yl)-14-ethylidene-16-methyl-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol has a molecular weight of 582.79 g/mol, XLogP of 5.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11R,12S,13R,14Z,19S,21S)-10-(3-ethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-2-yl)-14-ethylidene-16-methyl-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol is sourced from PubChem (CID 102145994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).