1-[4-methyl-9-(1-phenylethyl)-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone

C25H24NO3+ — CID 4108798

IUPAC1-[4-methyl-9-(1-phenylethyl)-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone
SMILESCC(=O)c1c(C)oc2c1c1c(c3ccccc32)OC[NH+](C(C)c2ccccc2)C1
InChIInChI=1S/C25H23NO3/c1-15(18-9-5-4-6-10-18)26-13-21-23-22(16(2)27)17(3)29-25(23)20-12-8-7-11-19(20)24(21)28-14-26/h4-12,15H,13-14H2,1-3H3/p+1
InChIKeyWIWGHIBFYDMOPF-UHFFFAOYSA-O
MW386.47 g/mol
LogP4.59
Rot. Bonds3

About 1-[4-methyl-9-(1-phenylethyl)-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone

1-[4-methyl-9-(1-phenylethyl)-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone (PubChem CID 4108798) has the molecular formula C25H24NO3+ and a molecular weight of 386.47 g/mol. Its IUPAC name is 1-[4-methyl-9-(1-phenylethyl)-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-methyl-9-(1-phenylethyl)-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone
PubChem CID4108798
Molecular FormulaC25H24NO3+
Molecular Weight386.47 g/mol
Exact Mass386.18
IUPAC Name1-[4-methyl-9-(1-phenylethyl)-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone
SMILESCC(=O)c1c(C)oc2c1c1c(c3ccccc32)OC[NH+](C(C)c2ccccc2)C1
InChIInChI=1S/C25H23NO3/c1-15(18-9-5-4-6-10-18)26-13-21-23-22(16(2)27)17(3)29-25(23)20-12-8-7-11-19(20)24(21)28-14-26/h4-12,15H,13-14H2,1-3H3/p+1
InChIKeyWIWGHIBFYDMOPF-UHFFFAOYSA-O
XLogP4.59
TPSA43.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-methyl-9-(1-phenylethyl)-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-9-(1-phenylethyl)-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone?
The IUPAC name of 1-[4-methyl-9-(1-phenylethyl)-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone (CID 4108798) is 1-[4-methyl-9-(1-phenylethyl)-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone.
What is the SMILES notation for 1-[4-methyl-9-(1-phenylethyl)-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone?
The canonical SMILES for 1-[4-methyl-9-(1-phenylethyl)-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone is CC(=O)c1c(C)oc2c1c1c(c3ccccc32)OC[NH+](C(C)c2ccccc2)C1.
What is the InChIKey of 1-[4-methyl-9-(1-phenylethyl)-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone?
The InChIKey is WIWGHIBFYDMOPF-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H23NO3/c1-15(18-9-5-4-6-10-18)26-13-21-23-22(16(2)27)17(3)29-25(23)20-12-8-7-11-19(20)24(21)28-14-26/h4-12,15H,13-14H2,1-3H3/p+1.
What are the key properties of 1-[4-methyl-9-(1-phenylethyl)-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone?
1-[4-methyl-9-(1-phenylethyl)-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone has a molecular weight of 386.47 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-9-(1-phenylethyl)-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone is sourced from PubChem (CID 4108798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).