16-chloro-11-methoxy-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14(19),15,17-decaene iodide

C22H18ClIN2O — CID 10299981

IUPAC16-chloro-11-methoxy-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14(19),15,17-decaene iodide
SMILESCOc1cc2c3c([n+](C)c4ccc(Cl)cc4c3c1)-c1ccccc1N2C.[I-]
InChIInChI=1S/C22H18ClN2O.HI/c1-24-18-7-5-4-6-15(18)22-21-17(11-14(26-3)12-20(21)24)16-10-13(23)8-9-19(16)25(22)2;/h4-12H,1-3H3;1H/q+1;/p-1
InChIKeyNJVDSINRDNIBAB-UHFFFAOYSA-M
MW488.76 g/mol
LogP2.23
Rot. Bonds1

About 16-chloro-11-methoxy-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14(19),15,17-decaene iodide

16-chloro-11-methoxy-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14(19),15,17-decaene iodide (PubChem CID 10299981) has the molecular formula C22H18ClIN2O and a molecular weight of 488.76 g/mol. Its IUPAC name is 16-chloro-11-methoxy-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14(19),15,17-decaene iodide.

Molecular Properties

Compound Name16-chloro-11-methoxy-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14(19),15,17-decaene iodide
PubChem CID10299981
Molecular FormulaC22H18ClIN2O
Molecular Weight488.76 g/mol
Exact Mass488.02
IUPAC Name16-chloro-11-methoxy-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14(19),15,17-decaene iodide
SMILESCOc1cc2c3c([n+](C)c4ccc(Cl)cc4c3c1)-c1ccccc1N2C.[I-]
InChIInChI=1S/C22H18ClN2O.HI/c1-24-18-7-5-4-6-15(18)22-21-17(11-14(26-3)12-20(21)24)16-10-13(23)8-9-19(16)25(22)2;/h4-12H,1-3H3;1H/q+1;/p-1
InChIKeyNJVDSINRDNIBAB-UHFFFAOYSA-M
XLogP2.23
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.76
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 16-chloro-11-methoxy-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14(19),15,17-decaene iodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-chloro-11-methoxy-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14(19),15,17-decaene iodide?
The IUPAC name of 16-chloro-11-methoxy-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14(19),15,17-decaene iodide (CID 10299981) is 16-chloro-11-methoxy-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14(19),15,17-decaene iodide.
What is the SMILES notation for 16-chloro-11-methoxy-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14(19),15,17-decaene iodide?
The canonical SMILES for 16-chloro-11-methoxy-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14(19),15,17-decaene iodide is COc1cc2c3c([n+](C)c4ccc(Cl)cc4c3c1)-c1ccccc1N2C.[I-].
What is the InChIKey of 16-chloro-11-methoxy-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14(19),15,17-decaene iodide?
The InChIKey is NJVDSINRDNIBAB-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H18ClN2O.HI/c1-24-18-7-5-4-6-15(18)22-21-17(11-14(26-3)12-20(21)24)16-10-13(23)8-9-19(16)25(22)2;/h4-12H,1-3H3;1H/q+1;/p-1.
What are the key properties of 16-chloro-11-methoxy-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14(19),15,17-decaene iodide?
16-chloro-11-methoxy-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14(19),15,17-decaene iodide has a molecular weight of 488.76 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-chloro-11-methoxy-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14(19),15,17-decaene iodide is sourced from PubChem (CID 10299981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).