ethyl 9-[3-(1H-imidazol-3-ium-3-yl)propyl]-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

C24H27N3O4+2 — CID 2146446

IUPACethyl 9-[3-(1H-imidazol-3-ium-3-yl)propyl]-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+](CCC[n+]2cc[nH]c2)C1
InChIInChI=1S/C24H25N3O4/c1-3-29-24(28)20-16(2)31-23-18-8-5-4-7-17(18)22-19(21(20)23)13-27(15-30-22)11-6-10-26-12-9-25-14-26/h4-5,7-9,12,14H,3,6,10-11,13,15H2,1-2H3/p+2
InChIKeyUQZJCPHVXGCGQM-UHFFFAOYSA-P
MW421.50 g/mol
LogP2.51
Rot. Bonds6

About ethyl 9-[3-(1H-imidazol-3-ium-3-yl)propyl]-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-[3-(1H-imidazol-3-ium-3-yl)propyl]-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 2146446) has the molecular formula C24H27N3O4+2 and a molecular weight of 421.50 g/mol. Its IUPAC name is ethyl 9-[3-(1H-imidazol-3-ium-3-yl)propyl]-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-[3-(1H-imidazol-3-ium-3-yl)propyl]-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 CID2146446
Molecular FormulaC24H27N3O4+2
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Nameethyl 9-[3-(1H-imidazol-3-ium-3-yl)propyl]-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+](CCC[n+]2cc[nH]c2)C1
InChIInChI=1S/C24H25N3O4/c1-3-29-24(28)20-16(2)31-23-18-8-5-4-7-17(18)22-19(21(20)23)13-27(15-30-22)11-6-10-26-12-9-25-14-26/h4-5,7-9,12,14H,3,6,10-11,13,15H2,1-2H3/p+2
InChIKeyUQZJCPHVXGCGQM-UHFFFAOYSA-P
XLogP2.51
TPSA72.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 9-[3-(1H-imidazol-3-ium-3-yl)propyl]-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-[3-(1H-imidazol-3-ium-3-yl)propyl]-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-[3-(1H-imidazol-3-ium-3-yl)propyl]-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 2146446) is ethyl 9-[3-(1H-imidazol-3-ium-3-yl)propyl]-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-[3-(1H-imidazol-3-ium-3-yl)propyl]-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-[3-(1H-imidazol-3-ium-3-yl)propyl]-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+](CCC[n+]2cc[nH]c2)C1.
What is the InChIKey of ethyl 9-[3-(1H-imidazol-3-ium-3-yl)propyl]-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 UQZJCPHVXGCGQM-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H25N3O4/c1-3-29-24(28)20-16(2)31-23-18-8-5-4-7-17(18)22-19(21(20)23)13-27(15-30-22)11-6-10-26-12-9-25-14-26/h4-5,7-9,12,14H,3,6,10-11,13,15H2,1-2H3/p+2.
What are the key properties of ethyl 9-[3-(1H-imidazol-3-ium-3-yl)propyl]-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-[3-(1H-imidazol-3-ium-3-yl)propyl]-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 421.50 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-[3-(1H-imidazol-3-ium-3-yl)propyl]-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 2146446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).