dimethyl-[2-[[2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioyl]amino]ethyl]azanium

C27H32N5OS+ — CID 2345397

IUPACdimethyl-[2-[[2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioyl]amino]ethyl]azanium
SMILESC[NH+](C)CCNC(=S)c1c(-c2ccccc2)c2c3n(c(COc4ccccc4)nn13)CCCC2
InChIInChI=1S/C27H31N5OS/c1-30(2)18-16-28-26(34)25-24(20-11-5-3-6-12-20)22-15-9-10-17-31-23(29-32(25)27(22)31)19-33-21-13-7-4-8-14-21/h3-8,11-14H,9-10,15-19H2,1-2H3,(H,28,34)/p+1
InChIKeyMRMQVTXYZHPKGM-UHFFFAOYSA-O
MW474.65 g/mol
LogP3.13
Rot. Bonds8

About dimethyl-[2-[[2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioyl]amino]ethyl]azanium

dimethyl-[2-[[2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioyl]amino]ethyl]azanium (PubChem CID 2345397) has the molecular formula C27H32N5OS+ and a molecular weight of 474.65 g/mol. Its IUPAC name is dimethyl-[2-[[2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioyl]amino]ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-[[2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioyl]amino]ethyl]azanium
PubChem CID2345397
Molecular FormulaC27H32N5OS+
Molecular Weight474.65 g/mol
Exact Mass474.23
IUPAC Namedimethyl-[2-[[2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioyl]amino]ethyl]azanium
SMILESC[NH+](C)CCNC(=S)c1c(-c2ccccc2)c2c3n(c(COc4ccccc4)nn13)CCCC2
InChIInChI=1S/C27H31N5OS/c1-30(2)18-16-28-26(34)25-24(20-11-5-3-6-12-20)22-15-9-10-17-31-23(29-32(25)27(22)31)19-33-21-13-7-4-8-14-21/h3-8,11-14H,9-10,15-19H2,1-2H3,(H,28,34)/p+1
InChIKeyMRMQVTXYZHPKGM-UHFFFAOYSA-O
XLogP3.13
TPSA47.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[[2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioyl]amino]ethyl]azanium?
The IUPAC name of dimethyl-[2-[[2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioyl]amino]ethyl]azanium (CID 2345397) is dimethyl-[2-[[2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioyl]amino]ethyl]azanium.
What is the SMILES notation for dimethyl-[2-[[2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioyl]amino]ethyl]azanium?
The canonical SMILES for dimethyl-[2-[[2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioyl]amino]ethyl]azanium is C[NH+](C)CCNC(=S)c1c(-c2ccccc2)c2c3n(c(COc4ccccc4)nn13)CCCC2.
What is the InChIKey of dimethyl-[2-[[2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioyl]amino]ethyl]azanium?
The InChIKey is MRMQVTXYZHPKGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H31N5OS/c1-30(2)18-16-28-26(34)25-24(20-11-5-3-6-12-20)22-15-9-10-17-31-23(29-32(25)27(22)31)19-33-21-13-7-4-8-14-21/h3-8,11-14H,9-10,15-19H2,1-2H3,(H,28,34)/p+1.
What are the key properties of dimethyl-[2-[[2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioyl]amino]ethyl]azanium?
dimethyl-[2-[[2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioyl]amino]ethyl]azanium has a molecular weight of 474.65 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[[2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioyl]amino]ethyl]azanium is sourced from PubChem (CID 2345397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).