12-cyclopropyl-8-ethyl-13-azoniapentacyclo[11.8.0.02,7.08,11.016,21]henicosa-1(13),2,4,6,9,14,16,18,20-nonaene

C25H24N+ — CID 123548244

IUPAC12-cyclopropyl-8-ethyl-13-azoniapentacyclo[11.8.0.02,7.08,11.016,21]henicosa-1(13),2,4,6,9,14,16,18,20-nonaene
SMILESCCC12C=CC1C(C1CC1)[n+]1ccc3ccccc3c1-c1ccccc12
InChIInChI=1S/C25H24N/c1-2-25-15-13-22(25)23(18-11-12-18)26-16-14-17-7-3-4-8-19(17)24(26)20-9-5-6-10-21(20)25/h3-10,13-16,18,22-23H,2,11-12H2,1H3/q+1
InChIKeyILZICKOUIFSLHF-UHFFFAOYSA-N
MW338.47 g/mol
LogP5.59
Rot. Bonds2

About 12-cyclopropyl-8-ethyl-13-azoniapentacyclo[11.8.0.02,7.08,11.016,21]henicosa-1(13),2,4,6,9,14,16,18,20-nonaene

12-cyclopropyl-8-ethyl-13-azoniapentacyclo[11.8.0.02,7.08,11.016,21]henicosa-1(13),2,4,6,9,14,16,18,20-nonaene (PubChem CID 123548244) has the molecular formula C25H24N+ and a molecular weight of 338.47 g/mol. Its IUPAC name is 12-cyclopropyl-8-ethyl-13-azoniapentacyclo[11.8.0.02,7.08,11.016,21]henicosa-1(13),2,4,6,9,14,16,18,20-nonaene.

Molecular Properties

Compound Name12-cyclopropyl-8-ethyl-13-azoniapentacyclo[11.8.0.02,7.08,11.016,21]henicosa-1(13),2,4,6,9,14,16,18,20-nonaene
PubChem CID123548244
Molecular FormulaC25H24N+
Molecular Weight338.47 g/mol
Exact Mass338.19
IUPAC Name12-cyclopropyl-8-ethyl-13-azoniapentacyclo[11.8.0.02,7.08,11.016,21]henicosa-1(13),2,4,6,9,14,16,18,20-nonaene
SMILESCCC12C=CC1C(C1CC1)[n+]1ccc3ccccc3c1-c1ccccc12
InChIInChI=1S/C25H24N/c1-2-25-15-13-22(25)23(18-11-12-18)26-16-14-17-7-3-4-8-19(17)24(26)20-9-5-6-10-21(20)25/h3-10,13-16,18,22-23H,2,11-12H2,1H3/q+1
InChIKeyILZICKOUIFSLHF-UHFFFAOYSA-N
XLogP5.59
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.47
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 12-cyclopropyl-8-ethyl-13-azoniapentacyclo[11.8.0.02,7.08,11.016,21]henicosa-1(13),2,4,6,9,14,16,18,20-nonaene with MolForge

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Related Compounds

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CID 123416790
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5,5,27-trimethyl-1,15-diaza-26-azoniaheptacyclo[14.11.0.02,14.04,12.06,11.017,26.018,23]heptacosa-2(14),3,6,8,10,12,15,17(26),18,20,22,24-dodecaene
CID 160735847
trimethyl-(2'-methylspiro[isoindolo[1,2-a]isoquinolin-7-ium-8,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl)silane
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11-[3-[3-[3,5-bis(4-tert-butylphenyl)phenyl]-5-(4-tert-butylphenyl)phenyl]phenyl]-8-(3-butyl-6,7-diethyl-6H-benzo[a]quinolizin-5-ium-7-yl)-8H-isoindolo[1,2-a]isoquinolin-7-ium
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4-butyl-9-[2-[1-[5-[3-(3,5-dinaphthalen-1-ylphenyl)phenyl]-2-methylphenyl]isoquinolin-2-ium-2-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium
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12,13-diethyl-12,13-dimethyl-14-azoniaheptacyclo[20.3.1.120,24.02,19.04,17.05,14.06,11]heptacosa-2(19),3,5(14),6,8,10,15,17-octaene
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15-(4,4-diethylcyclohexyl)-3,10,20-trimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
CID 164722626

Frequently Asked Questions

What is the IUPAC name of 12-cyclopropyl-8-ethyl-13-azoniapentacyclo[11.8.0.02,7.08,11.016,21]henicosa-1(13),2,4,6,9,14,16,18,20-nonaene?
The IUPAC name of 12-cyclopropyl-8-ethyl-13-azoniapentacyclo[11.8.0.02,7.08,11.016,21]henicosa-1(13),2,4,6,9,14,16,18,20-nonaene (CID 123548244) is 12-cyclopropyl-8-ethyl-13-azoniapentacyclo[11.8.0.02,7.08,11.016,21]henicosa-1(13),2,4,6,9,14,16,18,20-nonaene.
What is the SMILES notation for 12-cyclopropyl-8-ethyl-13-azoniapentacyclo[11.8.0.02,7.08,11.016,21]henicosa-1(13),2,4,6,9,14,16,18,20-nonaene?
The canonical SMILES for 12-cyclopropyl-8-ethyl-13-azoniapentacyclo[11.8.0.02,7.08,11.016,21]henicosa-1(13),2,4,6,9,14,16,18,20-nonaene is CCC12C=CC1C(C1CC1)[n+]1ccc3ccccc3c1-c1ccccc12.
What is the InChIKey of 12-cyclopropyl-8-ethyl-13-azoniapentacyclo[11.8.0.02,7.08,11.016,21]henicosa-1(13),2,4,6,9,14,16,18,20-nonaene?
The InChIKey is ILZICKOUIFSLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N/c1-2-25-15-13-22(25)23(18-11-12-18)26-16-14-17-7-3-4-8-19(17)24(26)20-9-5-6-10-21(20)25/h3-10,13-16,18,22-23H,2,11-12H2,1H3/q+1.
What are the key properties of 12-cyclopropyl-8-ethyl-13-azoniapentacyclo[11.8.0.02,7.08,11.016,21]henicosa-1(13),2,4,6,9,14,16,18,20-nonaene?
12-cyclopropyl-8-ethyl-13-azoniapentacyclo[11.8.0.02,7.08,11.016,21]henicosa-1(13),2,4,6,9,14,16,18,20-nonaene has a molecular weight of 338.47 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12-cyclopropyl-8-ethyl-13-azoniapentacyclo[11.8.0.02,7.08,11.016,21]henicosa-1(13),2,4,6,9,14,16,18,20-nonaene is sourced from PubChem (CID 123548244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).