3,12,20-trimethyl-8-propan-2-yl-3-azonia-12-phosphapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

C25H25NP+ — CID 166053951

IUPAC3,12,20-trimethyl-8-propan-2-yl-3-azonia-12-phosphapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
SMILESCc1ccc2cccc3c2c1-c1c(c2cc(C(C)C)ccc2c[n+]1C)P3C
InChIInChI=1S/C25H25NP/c1-15(2)18-11-12-19-14-26(4)24-22-16(3)9-10-17-7-6-8-21(23(17)22)27(5)25(24)20(19)13-18/h6-15H,1-5H3/q+1
InChIKeyAQWBQKOIJCTENU-UHFFFAOYSA-N
MW370.46 g/mol
LogP5.29
Rot. Bonds1

About 3,12,20-trimethyl-8-propan-2-yl-3-azonia-12-phosphapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

3,12,20-trimethyl-8-propan-2-yl-3-azonia-12-phosphapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (PubChem CID 166053951) has the molecular formula C25H25NP+ and a molecular weight of 370.46 g/mol. Its IUPAC name is 3,12,20-trimethyl-8-propan-2-yl-3-azonia-12-phosphapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.

Molecular Properties

Compound Name3,12,20-trimethyl-8-propan-2-yl-3-azonia-12-phosphapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
PubChem CID166053951
Molecular FormulaC25H25NP+
Molecular Weight370.46 g/mol
Exact Mass370.17
IUPAC Name3,12,20-trimethyl-8-propan-2-yl-3-azonia-12-phosphapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
SMILESCc1ccc2cccc3c2c1-c1c(c2cc(C(C)C)ccc2c[n+]1C)P3C
InChIInChI=1S/C25H25NP/c1-15(2)18-11-12-19-14-26(4)24-22-16(3)9-10-17-7-6-8-21(23(17)22)27(5)25(24)20(19)13-18/h6-15H,1-5H3/q+1
InChIKeyAQWBQKOIJCTENU-UHFFFAOYSA-N
XLogP5.29
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.46
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,12,20-trimethyl-8-propan-2-yl-3-azonia-12-phosphapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene with MolForge

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Related Compounds

8-fluoro-3,12,20-trimethyl-3-azonia-12-phosphapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053977
3,20-dimethyl-7-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053161
3,20-dimethyl-12-selena-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 166053552
3,12,12,15,19,20-hexamethyl-8-propan-2-yl-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053225
3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 166053292
3,19-dimethyl-7-propan-2-yl-11-oxa-6-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,7,9,12,14,16(20),17-nonaene
CID 166053717
3,24-dimethyl-10-(2-methylpropyl)-16-oxa-3-azoniahexacyclo[15.7.1.02,15.05,14.08,13.021,25]pentacosa-1(24),2,4,6,8(13),9,11,14,17,19,21(25),22-dodecaene
CID 166053996
1-methyl-6-propan-2-ylnaphthalene
CID 58126565
7-fluoro-3,19-dimethyl-11-oxa-6-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,7,9,12,14,16(20),17-nonaene
CID 166053980
1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium
CID 158409404
3-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-4-(5-propan-2-ylpyrimidin-2-yl)isoquinolin-2-ium
CID 166054424
3,15,16-trimethyl-5-propan-2-yl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 166054690

Frequently Asked Questions

What is the IUPAC name of 3,12,20-trimethyl-8-propan-2-yl-3-azonia-12-phosphapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
The IUPAC name of 3,12,20-trimethyl-8-propan-2-yl-3-azonia-12-phosphapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (CID 166053951) is 3,12,20-trimethyl-8-propan-2-yl-3-azonia-12-phosphapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.
What is the SMILES notation for 3,12,20-trimethyl-8-propan-2-yl-3-azonia-12-phosphapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
The canonical SMILES for 3,12,20-trimethyl-8-propan-2-yl-3-azonia-12-phosphapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is Cc1ccc2cccc3c2c1-c1c(c2cc(C(C)C)ccc2c[n+]1C)P3C.
What is the InChIKey of 3,12,20-trimethyl-8-propan-2-yl-3-azonia-12-phosphapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
The InChIKey is AQWBQKOIJCTENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NP/c1-15(2)18-11-12-19-14-26(4)24-22-16(3)9-10-17-7-6-8-21(23(17)22)27(5)25(24)20(19)13-18/h6-15H,1-5H3/q+1.
What are the key properties of 3,12,20-trimethyl-8-propan-2-yl-3-azonia-12-phosphapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
3,12,20-trimethyl-8-propan-2-yl-3-azonia-12-phosphapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene has a molecular weight of 370.46 g/mol, XLogP of 5.29, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12,20-trimethyl-8-propan-2-yl-3-azonia-12-phosphapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is sourced from PubChem (CID 166053951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).