dimethyl-[[2-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]phenyl]methyl]azanium

C19H23N4S+ — CID 9025753

IUPACdimethyl-[[2-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]phenyl]methyl]azanium
SMILESC[NH+](C)Cc1ccccc1CNc1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C19H22N4S/c1-23(2)11-14-7-4-3-6-13(14)10-20-18-17-15-8-5-9-16(15)24-19(17)22-12-21-18/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,20,21,22)/p+1
InChIKeyFLVUZIUSEYGJNH-UHFFFAOYSA-O
MW339.49 g/mol
LogP2.44
Rot. Bonds5

About dimethyl-[[2-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]phenyl]methyl]azanium

dimethyl-[[2-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]phenyl]methyl]azanium (PubChem CID 9025753) has the molecular formula C19H23N4S+ and a molecular weight of 339.49 g/mol. Its IUPAC name is dimethyl-[[2-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]phenyl]methyl]azanium.

Molecular Properties

Compound Namedimethyl-[[2-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]phenyl]methyl]azanium
PubChem CID9025753
Molecular FormulaC19H23N4S+
Molecular Weight339.49 g/mol
Exact Mass339.16
IUPAC Namedimethyl-[[2-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]phenyl]methyl]azanium
SMILESC[NH+](C)Cc1ccccc1CNc1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C19H22N4S/c1-23(2)11-14-7-4-3-6-13(14)10-20-18-17-15-8-5-9-16(15)24-19(17)22-12-21-18/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,20,21,22)/p+1
InChIKeyFLVUZIUSEYGJNH-UHFFFAOYSA-O
XLogP2.44
TPSA42.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze dimethyl-[[2-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]phenyl]methyl]azanium with MolForge

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Related Compounds

N-[[2-[(dimethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 7997122
N-[(2-ethoxy-3-pyridinyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 30826162
dimethyl-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]azanium
CID 4006009
[2,2-dimethyl-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propyl]-dimethylazanium
CID 9311624
N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133414949
N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 55680635
N-prop-2-ynyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9251866
1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propan-2-ol
CID 2926596
N'-tert-butyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine
CID 133289628
N-[(2-phenyloxolan-3-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133353313
N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133423010
N-(2-methylpropyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 4689752

Frequently Asked Questions

What is the IUPAC name of dimethyl-[[2-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]phenyl]methyl]azanium?
The IUPAC name of dimethyl-[[2-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]phenyl]methyl]azanium (CID 9025753) is dimethyl-[[2-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]phenyl]methyl]azanium.
What is the SMILES notation for dimethyl-[[2-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]phenyl]methyl]azanium?
The canonical SMILES for dimethyl-[[2-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]phenyl]methyl]azanium is C[NH+](C)Cc1ccccc1CNc1ncnc2sc3c(c12)CCC3.
What is the InChIKey of dimethyl-[[2-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]phenyl]methyl]azanium?
The InChIKey is FLVUZIUSEYGJNH-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N4S/c1-23(2)11-14-7-4-3-6-13(14)10-20-18-17-15-8-5-9-16(15)24-19(17)22-12-21-18/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,20,21,22)/p+1.
What are the key properties of dimethyl-[[2-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]phenyl]methyl]azanium?
dimethyl-[[2-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]phenyl]methyl]azanium has a molecular weight of 339.49 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[[2-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]phenyl]methyl]azanium is sourced from PubChem (CID 9025753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).