diethyl-[[2-hydroxy-5-[(E)-C-methyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)carbonimidoyl]phenyl]methyl]azanium

C22H28N5OS+ — CID 135571785

IUPACdiethyl-[[2-hydroxy-5-[(E)-C-methyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)carbonimidoyl]phenyl]methyl]azanium
SMILESCC[NH+](CC)Cc1cc(/C(C)=N/Nc2ncnc3sc4c(c23)CCC4)ccc1O
InChIInChI=1S/C22H27N5OS/c1-4-27(5-2)12-16-11-15(9-10-18(16)28)14(3)25-26-21-20-17-7-6-8-19(17)29-22(20)24-13-23-21/h9-11,13,28H,4-8,12H2,1-3H3,(H,23,24,26)/p+1/b25-14+
InChIKeyDSWZIJZHFVIWND-AFUMVMLFSA-O
MW410.57 g/mol
LogP3.15
Rot. Bonds7

About diethyl-[[2-hydroxy-5-[(E)-C-methyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)carbonimidoyl]phenyl]methyl]azanium

diethyl-[[2-hydroxy-5-[(E)-C-methyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)carbonimidoyl]phenyl]methyl]azanium (PubChem CID 135571785) has the molecular formula C22H28N5OS+ and a molecular weight of 410.57 g/mol. Its IUPAC name is diethyl-[[2-hydroxy-5-[(E)-C-methyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)carbonimidoyl]phenyl]methyl]azanium.

Molecular Properties

Compound Namediethyl-[[2-hydroxy-5-[(E)-C-methyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)carbonimidoyl]phenyl]methyl]azanium
PubChem CID135571785
Molecular FormulaC22H28N5OS+
Molecular Weight410.57 g/mol
Exact Mass410.20
IUPAC Namediethyl-[[2-hydroxy-5-[(E)-C-methyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)carbonimidoyl]phenyl]methyl]azanium
SMILESCC[NH+](CC)Cc1cc(/C(C)=N/Nc2ncnc3sc4c(c23)CCC4)ccc1O
InChIInChI=1S/C22H27N5OS/c1-4-27(5-2)12-16-11-15(9-10-18(16)28)14(3)25-26-21-20-17-7-6-8-19(17)29-22(20)24-13-23-21/h9-11,13,28H,4-8,12H2,1-3H3,(H,23,24,26)/p+1/b25-14+
InChIKeyDSWZIJZHFVIWND-AFUMVMLFSA-O
XLogP3.15
TPSA74.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze diethyl-[[2-hydroxy-5-[(E)-C-methyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)carbonimidoyl]phenyl]methyl]azanium with MolForge

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Related Compounds

N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9409429
N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9409316
N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9409386
N-[(Z)-1-(4-nitrophenyl)ethylideneamino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9409370
N-[1-(4-nitrophenyl)ethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3091800
N-[(Z)-1-(furan-2-yl)ethylideneamino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9409427
(6S)-6-(2-methylbutan-2-yl)-N-[(E)-1-(4-methylphenyl)ethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 7474617
N-[1-(4-chlorophenyl)ethylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 4289567
2-methoxy-4-[(Z)-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylhydrazinylidene)methyl]phenol
CID 135938380
ethyl N-[3-methyl-4-[(E)-C-methyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate
CID 135618342
2-ethoxy-4-[(8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2,4,6-tetraen-3-ylhydrazinylidene)methyl]phenol
CID 171145105
[5-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl-diethylazanium
CID 135588219

Frequently Asked Questions

What is the IUPAC name of diethyl-[[2-hydroxy-5-[(E)-C-methyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)carbonimidoyl]phenyl]methyl]azanium?
The IUPAC name of diethyl-[[2-hydroxy-5-[(E)-C-methyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)carbonimidoyl]phenyl]methyl]azanium (CID 135571785) is diethyl-[[2-hydroxy-5-[(E)-C-methyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)carbonimidoyl]phenyl]methyl]azanium.
What is the SMILES notation for diethyl-[[2-hydroxy-5-[(E)-C-methyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)carbonimidoyl]phenyl]methyl]azanium?
The canonical SMILES for diethyl-[[2-hydroxy-5-[(E)-C-methyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)carbonimidoyl]phenyl]methyl]azanium is CC[NH+](CC)Cc1cc(/C(C)=N/Nc2ncnc3sc4c(c23)CCC4)ccc1O.
What is the InChIKey of diethyl-[[2-hydroxy-5-[(E)-C-methyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)carbonimidoyl]phenyl]methyl]azanium?
The InChIKey is DSWZIJZHFVIWND-AFUMVMLFSA-O. The full InChI is InChI=1S/C22H27N5OS/c1-4-27(5-2)12-16-11-15(9-10-18(16)28)14(3)25-26-21-20-17-7-6-8-19(17)29-22(20)24-13-23-21/h9-11,13,28H,4-8,12H2,1-3H3,(H,23,24,26)/p+1/b25-14+.
What are the key properties of diethyl-[[2-hydroxy-5-[(E)-C-methyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)carbonimidoyl]phenyl]methyl]azanium?
diethyl-[[2-hydroxy-5-[(E)-C-methyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)carbonimidoyl]phenyl]methyl]azanium has a molecular weight of 410.57 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[[2-hydroxy-5-[(E)-C-methyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)carbonimidoyl]phenyl]methyl]azanium is sourced from PubChem (CID 135571785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).