N,N-dimethyl-4-(14-oxa-17-thia-11-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-15-ylidenemethyl)aniline

C23H21N2OS+ — CID 58700960

IUPACN,N-dimethyl-4-(14-oxa-17-thia-11-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-15-ylidenemethyl)aniline
SMILESCN(C)c1ccc(C=C2OCC[n+]3c2sc2c4ccccc4ccc23)cc1
InChIInChI=1S/C23H21N2OS/c1-24(2)18-10-7-16(8-11-18)15-21-23-25(13-14-26-21)20-12-9-17-5-3-4-6-19(17)22(20)27-23/h3-12,15H,13-14H2,1-2H3/q+1
InChIKeyJAICLUCJIWENMK-UHFFFAOYSA-N
MW373.50 g/mol
LogP4.94
Rot. Bonds2

About N,N-dimethyl-4-(14-oxa-17-thia-11-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-15-ylidenemethyl)aniline

N,N-dimethyl-4-(14-oxa-17-thia-11-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-15-ylidenemethyl)aniline (PubChem CID 58700960) has the molecular formula C23H21N2OS+ and a molecular weight of 373.50 g/mol. Its IUPAC name is N,N-dimethyl-4-(14-oxa-17-thia-11-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-15-ylidenemethyl)aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-(14-oxa-17-thia-11-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-15-ylidenemethyl)aniline
PubChem CID58700960
Molecular FormulaC23H21N2OS+
Molecular Weight373.50 g/mol
Exact Mass373.14
IUPAC NameN,N-dimethyl-4-(14-oxa-17-thia-11-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-15-ylidenemethyl)aniline
SMILESCN(C)c1ccc(C=C2OCC[n+]3c2sc2c4ccccc4ccc23)cc1
InChIInChI=1S/C23H21N2OS/c1-24(2)18-10-7-16(8-11-18)15-21-23-25(13-14-26-21)20-12-9-17-5-3-4-6-19(17)22(20)27-23/h3-12,15H,13-14H2,1-2H3/q+1
InChIKeyJAICLUCJIWENMK-UHFFFAOYSA-N
XLogP4.94
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(14-oxa-17-thia-11-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-15-ylidenemethyl)aniline?
The IUPAC name of N,N-dimethyl-4-(14-oxa-17-thia-11-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-15-ylidenemethyl)aniline (CID 58700960) is N,N-dimethyl-4-(14-oxa-17-thia-11-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-15-ylidenemethyl)aniline.
What is the SMILES notation for N,N-dimethyl-4-(14-oxa-17-thia-11-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-15-ylidenemethyl)aniline?
The canonical SMILES for N,N-dimethyl-4-(14-oxa-17-thia-11-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-15-ylidenemethyl)aniline is CN(C)c1ccc(C=C2OCC[n+]3c2sc2c4ccccc4ccc23)cc1.
What is the InChIKey of N,N-dimethyl-4-(14-oxa-17-thia-11-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-15-ylidenemethyl)aniline?
The InChIKey is JAICLUCJIWENMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N2OS/c1-24(2)18-10-7-16(8-11-18)15-21-23-25(13-14-26-21)20-12-9-17-5-3-4-6-19(17)22(20)27-23/h3-12,15H,13-14H2,1-2H3/q+1.
What are the key properties of N,N-dimethyl-4-(14-oxa-17-thia-11-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-15-ylidenemethyl)aniline?
N,N-dimethyl-4-(14-oxa-17-thia-11-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-15-ylidenemethyl)aniline has a molecular weight of 373.50 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(14-oxa-17-thia-11-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-15-ylidenemethyl)aniline is sourced from PubChem (CID 58700960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).