spiro[7,20-diazoniapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaene-8,6'-pyrido[2,1-a]isoindol-5-ium]

C35H26N3+3 — CID 142955188

IUPACspiro[7,20-diazoniapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaene-8,6'-pyrido[2,1-a]isoindol-5-ium]
SMILESc1ccc2c(c1)C[n+]1ccccc1-c1ccccc1C1(c3ccccc3-c3cccc[n+]31)[n+]1ccccc1-2
InChIInChI=1S/C35H26N3/c1-2-14-27-26(13-1)25-36-22-10-7-19-32(36)28-15-3-5-17-30(28)35(37-23-11-8-20-33(27)37)31-18-6-4-16-29(31)34-21-9-12-24-38(34)35/h1-24H,25H2/q+3
InChIKeyBRRWSLYFGRZCKI-UHFFFAOYSA-N
MW488.61 g/mol
LogP5.52
Rot. Bonds

About spiro[7,20-diazoniapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaene-8,6'-pyrido[2,1-a]isoindol-5-ium]

spiro[7,20-diazoniapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaene-8,6'-pyrido[2,1-a]isoindol-5-ium] (PubChem CID 142955188) has the molecular formula C35H26N3+3 and a molecular weight of 488.61 g/mol. Its IUPAC name is spiro[7,20-diazoniapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaene-8,6'-pyrido[2,1-a]isoindol-5-ium].

Molecular Properties

Compound Namespiro[7,20-diazoniapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaene-8,6'-pyrido[2,1-a]isoindol-5-ium]
PubChem CID142955188
Molecular FormulaC35H26N3+3
Molecular Weight488.61 g/mol
Exact Mass488.21
IUPAC Namespiro[7,20-diazoniapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaene-8,6'-pyrido[2,1-a]isoindol-5-ium]
SMILESc1ccc2c(c1)C[n+]1ccccc1-c1ccccc1C1(c3ccccc3-c3cccc[n+]31)[n+]1ccccc1-2
InChIInChI=1S/C35H26N3/c1-2-14-27-26(13-1)25-36-22-10-7-19-32(36)28-15-3-5-17-30(28)35(37-23-11-8-20-33(27)37)31-18-6-4-16-29(31)34-21-9-12-24-38(34)35/h1-24H,25H2/q+3
InChIKeyBRRWSLYFGRZCKI-UHFFFAOYSA-N
XLogP5.52
TPSA11.64 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze spiro[7,20-diazoniapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaene-8,6'-pyrido[2,1-a]isoindol-5-ium] with MolForge

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Frequently Asked Questions

What is the IUPAC name of spiro[7,20-diazoniapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaene-8,6'-pyrido[2,1-a]isoindol-5-ium]?
The IUPAC name of spiro[7,20-diazoniapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaene-8,6'-pyrido[2,1-a]isoindol-5-ium] (CID 142955188) is spiro[7,20-diazoniapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaene-8,6'-pyrido[2,1-a]isoindol-5-ium].
What is the SMILES notation for spiro[7,20-diazoniapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaene-8,6'-pyrido[2,1-a]isoindol-5-ium]?
The canonical SMILES for spiro[7,20-diazoniapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaene-8,6'-pyrido[2,1-a]isoindol-5-ium] is c1ccc2c(c1)C[n+]1ccccc1-c1ccccc1C1(c3ccccc3-c3cccc[n+]31)[n+]1ccccc1-2.
What is the InChIKey of spiro[7,20-diazoniapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaene-8,6'-pyrido[2,1-a]isoindol-5-ium]?
The InChIKey is BRRWSLYFGRZCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N3/c1-2-14-27-26(13-1)25-36-22-10-7-19-32(36)28-15-3-5-17-30(28)35(37-23-11-8-20-33(27)37)31-18-6-4-16-29(31)34-21-9-12-24-38(34)35/h1-24H,25H2/q+3.
What are the key properties of spiro[7,20-diazoniapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaene-8,6'-pyrido[2,1-a]isoindol-5-ium]?
spiro[7,20-diazoniapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaene-8,6'-pyrido[2,1-a]isoindol-5-ium] has a molecular weight of 488.61 g/mol, XLogP of 5.52, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[7,20-diazoniapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaene-8,6'-pyrido[2,1-a]isoindol-5-ium] is sourced from PubChem (CID 142955188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).