1-(9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)ethyl N-ethyl-N-methylcarbamate

C23H28ClN2O3+ — CID 58338650

IUPAC1-(9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)ethyl N-ethyl-N-methylcarbamate
SMILESCCN(C)C(=O)OC(C)[N+]1(C)CC2c3ccccc3Oc3ccc(Cl)cc3C2C1
InChIInChI=1S/C23H28ClN2O3/c1-5-25(3)23(27)28-15(2)26(4)13-19-17-8-6-7-9-21(17)29-22-11-10-16(24)12-18(22)20(19)14-26/h6-12,15,19-20H,5,13-14H2,1-4H3/q+1
InChIKeyYDCPDNIEAQBQNJ-UHFFFAOYSA-N
MW415.94 g/mol
LogP5.21
Rot. Bonds3

About 1-(9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)ethyl N-ethyl-N-methylcarbamate

1-(9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)ethyl N-ethyl-N-methylcarbamate (PubChem CID 58338650) has the molecular formula C23H28ClN2O3+ and a molecular weight of 415.94 g/mol. Its IUPAC name is 1-(9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)ethyl N-ethyl-N-methylcarbamate.

Molecular Properties

Compound Name1-(9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)ethyl N-ethyl-N-methylcarbamate
PubChem CID58338650
Molecular FormulaC23H28ClN2O3+
Molecular Weight415.94 g/mol
Exact Mass415.18
IUPAC Name1-(9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)ethyl N-ethyl-N-methylcarbamate
SMILESCCN(C)C(=O)OC(C)[N+]1(C)CC2c3ccccc3Oc3ccc(Cl)cc3C2C1
InChIInChI=1S/C23H28ClN2O3/c1-5-25(3)23(27)28-15(2)26(4)13-19-17-8-6-7-9-21(17)29-22-11-10-16(24)12-18(22)20(19)14-26/h6-12,15,19-20H,5,13-14H2,1-4H3/q+1
InChIKeyYDCPDNIEAQBQNJ-UHFFFAOYSA-N
XLogP5.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.94
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)ethyl N-ethyl-N-methylcarbamate?
The IUPAC name of 1-(9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)ethyl N-ethyl-N-methylcarbamate (CID 58338650) is 1-(9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)ethyl N-ethyl-N-methylcarbamate.
What is the SMILES notation for 1-(9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)ethyl N-ethyl-N-methylcarbamate?
The canonical SMILES for 1-(9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)ethyl N-ethyl-N-methylcarbamate is CCN(C)C(=O)OC(C)[N+]1(C)CC2c3ccccc3Oc3ccc(Cl)cc3C2C1.
What is the InChIKey of 1-(9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)ethyl N-ethyl-N-methylcarbamate?
The InChIKey is YDCPDNIEAQBQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN2O3/c1-5-25(3)23(27)28-15(2)26(4)13-19-17-8-6-7-9-21(17)29-22-11-10-16(24)12-18(22)20(19)14-26/h6-12,15,19-20H,5,13-14H2,1-4H3/q+1.
What are the key properties of 1-(9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)ethyl N-ethyl-N-methylcarbamate?
1-(9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)ethyl N-ethyl-N-methylcarbamate has a molecular weight of 415.94 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)ethyl N-ethyl-N-methylcarbamate is sourced from PubChem (CID 58338650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).