methyl 3-(8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)propanoate iodide

C25H23IN2O2 — CID 10229307

IUPACmethyl 3-(8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)propanoate iodide
SMILESCOC(=O)CCc1ccc2c(c1)c1cccc3c1c([n+]2C)-c1ccccc1N3C.[I-]
InChIInChI=1S/C25H23N2O2.HI/c1-26-20-9-5-4-7-18(20)25-24-17(8-6-10-22(24)26)19-15-16(12-14-23(28)29-3)11-13-21(19)27(25)2;/h4-11,13,15H,12,14H2,1-3H3;1H/q+1;/p-1
InChIKeyYNQZIYFVTPNUQM-UHFFFAOYSA-M
MW510.38 g/mol
LogP1.68
Rot. Bonds3

About methyl 3-(8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)propanoate iodide

methyl 3-(8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)propanoate iodide (PubChem CID 10229307) has the molecular formula C25H23IN2O2 and a molecular weight of 510.38 g/mol. Its IUPAC name is methyl 3-(8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)propanoate iodide.

Molecular Properties

Compound Namemethyl 3-(8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)propanoate iodide
PubChem CID10229307
Molecular FormulaC25H23IN2O2
Molecular Weight510.38 g/mol
Exact Mass510.08
IUPAC Namemethyl 3-(8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)propanoate iodide
SMILESCOC(=O)CCc1ccc2c(c1)c1cccc3c1c([n+]2C)-c1ccccc1N3C.[I-]
InChIInChI=1S/C25H23N2O2.HI/c1-26-20-9-5-4-7-18(20)25-24-17(8-6-10-22(24)26)19-15-16(12-14-23(28)29-3)11-13-21(19)27(25)2;/h4-11,13,15H,12,14H2,1-3H3;1H/q+1;/p-1
InChIKeyYNQZIYFVTPNUQM-UHFFFAOYSA-M
XLogP1.68
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.38
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-(8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)propanoate iodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)propanoate iodide?
The IUPAC name of methyl 3-(8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)propanoate iodide (CID 10229307) is methyl 3-(8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)propanoate iodide.
What is the SMILES notation for methyl 3-(8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)propanoate iodide?
The canonical SMILES for methyl 3-(8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)propanoate iodide is COC(=O)CCc1ccc2c(c1)c1cccc3c1c([n+]2C)-c1ccccc1N3C.[I-].
What is the InChIKey of methyl 3-(8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)propanoate iodide?
The InChIKey is YNQZIYFVTPNUQM-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H23N2O2.HI/c1-26-20-9-5-4-7-18(20)25-24-17(8-6-10-22(24)26)19-15-16(12-14-23(28)29-3)11-13-21(19)27(25)2;/h4-11,13,15H,12,14H2,1-3H3;1H/q+1;/p-1.
What are the key properties of methyl 3-(8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)propanoate iodide?
methyl 3-(8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)propanoate iodide has a molecular weight of 510.38 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)propanoate iodide is sourced from PubChem (CID 10229307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).