4-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-oxido-1-propylpiperidin-1-ium

C24H29NO2 — CID 88688788

IUPAC4-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-oxido-1-propylpiperidin-1-ium
SMILESCCC[N+]1([O-])CCC(C2c3ccccc3C=Cc3ccc(OC)cc32)CC1
InChIInChI=1S/C24H29NO2/c1-3-14-25(26)15-12-20(13-16-25)24-22-7-5-4-6-18(22)8-9-19-10-11-21(27-2)17-23(19)24/h4-11,17,20,24H,3,12-16H2,1-2H3
InChIKeyXHRZLBMRKJPSPG-UHFFFAOYSA-N
MW363.50 g/mol
LogP5.45
Rot. Bonds4

About 4-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-oxido-1-propylpiperidin-1-ium

4-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-oxido-1-propylpiperidin-1-ium (PubChem CID 88688788) has the molecular formula C24H29NO2 and a molecular weight of 363.50 g/mol. Its IUPAC name is 4-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-oxido-1-propylpiperidin-1-ium.

Molecular Properties

Compound Name4-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-oxido-1-propylpiperidin-1-ium
PubChem CID88688788
Molecular FormulaC24H29NO2
Molecular Weight363.50 g/mol
Exact Mass363.22
IUPAC Name4-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-oxido-1-propylpiperidin-1-ium
SMILESCCC[N+]1([O-])CCC(C2c3ccccc3C=Cc3ccc(OC)cc32)CC1
InChIInChI=1S/C24H29NO2/c1-3-14-25(26)15-12-20(13-16-25)24-22-7-5-4-6-18(22)8-9-19-10-11-21(27-2)17-23(19)24/h4-11,17,20,24H,3,12-16H2,1-2H3
InChIKeyXHRZLBMRKJPSPG-UHFFFAOYSA-N
XLogP5.45
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.50
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-oxido-1-propylpiperidin-1-ium?
The IUPAC name of 4-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-oxido-1-propylpiperidin-1-ium (CID 88688788) is 4-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-oxido-1-propylpiperidin-1-ium.
What is the SMILES notation for 4-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-oxido-1-propylpiperidin-1-ium?
The canonical SMILES for 4-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-oxido-1-propylpiperidin-1-ium is CCC[N+]1([O-])CCC(C2c3ccccc3C=Cc3ccc(OC)cc32)CC1.
What is the InChIKey of 4-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-oxido-1-propylpiperidin-1-ium?
The InChIKey is XHRZLBMRKJPSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO2/c1-3-14-25(26)15-12-20(13-16-25)24-22-7-5-4-6-18(22)8-9-19-10-11-21(27-2)17-23(19)24/h4-11,17,20,24H,3,12-16H2,1-2H3.
What are the key properties of 4-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-oxido-1-propylpiperidin-1-ium?
4-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-oxido-1-propylpiperidin-1-ium has a molecular weight of 363.50 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-oxido-1-propylpiperidin-1-ium is sourced from PubChem (CID 88688788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).