methyl (E)-3-(11-methoxy-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-5-yl)prop-2-enoate iodide

C26H23IN2O3 — CID 11692343

IUPACmethyl (E)-3-(11-methoxy-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-5-yl)prop-2-enoate iodide
SMILESCOC(=O)/C=C/c1ccc2c(c1)N(C)c1cc(OC)cc3c1c-2[n+](C)c1ccccc31.[I-]
InChIInChI=1S/C26H23N2O3.HI/c1-27-22-13-16(10-12-24(29)31-4)9-11-19(22)26-25-20(14-17(30-3)15-23(25)27)18-7-5-6-8-21(18)28(26)2;/h5-15H,1-4H3;1H/q+1;/p-1/b12-10+;
InChIKeyCEIQHYCQXNLSPB-VHPXAQPISA-M
MW538.39 g/mol
LogP1.76
Rot. Bonds3

About methyl (E)-3-(11-methoxy-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-5-yl)prop-2-enoate iodide

methyl (E)-3-(11-methoxy-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-5-yl)prop-2-enoate iodide (PubChem CID 11692343) has the molecular formula C26H23IN2O3 and a molecular weight of 538.39 g/mol. Its IUPAC name is methyl (E)-3-(11-methoxy-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-5-yl)prop-2-enoate iodide.

Molecular Properties

Compound Namemethyl (E)-3-(11-methoxy-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-5-yl)prop-2-enoate iodide
PubChem CID11692343
Molecular FormulaC26H23IN2O3
Molecular Weight538.39 g/mol
Exact Mass538.08
IUPAC Namemethyl (E)-3-(11-methoxy-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-5-yl)prop-2-enoate iodide
SMILESCOC(=O)/C=C/c1ccc2c(c1)N(C)c1cc(OC)cc3c1c-2[n+](C)c1ccccc31.[I-]
InChIInChI=1S/C26H23N2O3.HI/c1-27-22-13-16(10-12-24(29)31-4)9-11-19(22)26-25-20(14-17(30-3)15-23(25)27)18-7-5-6-8-21(18)28(26)2;/h5-15H,1-4H3;1H/q+1;/p-1/b12-10+;
InChIKeyCEIQHYCQXNLSPB-VHPXAQPISA-M
XLogP1.76
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.39
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-(11-methoxy-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-5-yl)prop-2-enoate iodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(11-methoxy-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-5-yl)prop-2-enoate iodide?
The IUPAC name of methyl (E)-3-(11-methoxy-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-5-yl)prop-2-enoate iodide (CID 11692343) is methyl (E)-3-(11-methoxy-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-5-yl)prop-2-enoate iodide.
What is the SMILES notation for methyl (E)-3-(11-methoxy-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-5-yl)prop-2-enoate iodide?
The canonical SMILES for methyl (E)-3-(11-methoxy-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-5-yl)prop-2-enoate iodide is COC(=O)/C=C/c1ccc2c(c1)N(C)c1cc(OC)cc3c1c-2[n+](C)c1ccccc31.[I-].
What is the InChIKey of methyl (E)-3-(11-methoxy-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-5-yl)prop-2-enoate iodide?
The InChIKey is CEIQHYCQXNLSPB-VHPXAQPISA-M. The full InChI is InChI=1S/C26H23N2O3.HI/c1-27-22-13-16(10-12-24(29)31-4)9-11-19(22)26-25-20(14-17(30-3)15-23(25)27)18-7-5-6-8-21(18)28(26)2;/h5-15H,1-4H3;1H/q+1;/p-1/b12-10+;.
What are the key properties of methyl (E)-3-(11-methoxy-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-5-yl)prop-2-enoate iodide?
methyl (E)-3-(11-methoxy-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-5-yl)prop-2-enoate iodide has a molecular weight of 538.39 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(11-methoxy-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-5-yl)prop-2-enoate iodide is sourced from PubChem (CID 11692343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).