ethyl 9-cyclohexyl-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate

C24H28NO4+ — CID 7157882

IUPACethyl 9-cyclohexyl-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1c1c(c3ccccc32)OC[NH+](C2CCCCC2)C1
InChIInChI=1S/C24H27NO4/c1-3-27-24(26)20-15(2)29-23-18-12-8-7-11-17(18)22-19(21(20)23)13-25(14-28-22)16-9-5-4-6-10-16/h7-8,11-12,16H,3-6,9-10,13-14H2,1-2H3/p+1
InChIKeyIYFUUISGSWLVLV-UHFFFAOYSA-O
MW394.49 g/mol
LogP4.14
Rot. Bonds3

About ethyl 9-cyclohexyl-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate

ethyl 9-cyclohexyl-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate (PubChem CID 7157882) has the molecular formula C24H28NO4+ and a molecular weight of 394.49 g/mol. Its IUPAC name is ethyl 9-cyclohexyl-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 9-cyclohexyl-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate
PubChem CID7157882
Molecular FormulaC24H28NO4+
Molecular Weight394.49 g/mol
Exact Mass394.20
IUPAC Nameethyl 9-cyclohexyl-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1c1c(c3ccccc32)OC[NH+](C2CCCCC2)C1
InChIInChI=1S/C24H27NO4/c1-3-27-24(26)20-15(2)29-23-18-12-8-7-11-17(18)22-19(21(20)23)13-25(14-28-22)16-9-5-4-6-10-16/h7-8,11-12,16H,3-6,9-10,13-14H2,1-2H3/p+1
InChIKeyIYFUUISGSWLVLV-UHFFFAOYSA-O
XLogP4.14
TPSA53.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 9-cyclohexyl-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-cyclohexyl-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate?
The IUPAC name of ethyl 9-cyclohexyl-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate (CID 7157882) is ethyl 9-cyclohexyl-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate.
What is the SMILES notation for ethyl 9-cyclohexyl-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate?
The canonical SMILES for ethyl 9-cyclohexyl-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate is CCOC(=O)c1c(C)oc2c1c1c(c3ccccc32)OC[NH+](C2CCCCC2)C1.
What is the InChIKey of ethyl 9-cyclohexyl-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate?
The InChIKey is IYFUUISGSWLVLV-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H27NO4/c1-3-27-24(26)20-15(2)29-23-18-12-8-7-11-17(18)22-19(21(20)23)13-25(14-28-22)16-9-5-4-6-10-16/h7-8,11-12,16H,3-6,9-10,13-14H2,1-2H3/p+1.
What are the key properties of ethyl 9-cyclohexyl-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate?
ethyl 9-cyclohexyl-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate has a molecular weight of 394.49 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-cyclohexyl-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate is sourced from PubChem (CID 7157882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).