dimethyl-[2-[(7-propan-2-ylsulfanyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethyl]azanium

C18H26N5S3+ — CID 2002540

IUPACdimethyl-[2-[(7-propan-2-ylsulfanyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethyl]azanium
SMILESCC(C)Sc1nc2sc3c(c2c2nnc(SCC[NH+](C)C)n12)CCCC3
InChIInChI=1S/C18H25N5S3/c1-11(2)25-17-19-16-14(12-7-5-6-8-13(12)26-16)15-20-21-18(23(15)17)24-10-9-22(3)4/h11H,5-10H2,1-4H3/p+1
InChIKeyMSEZUYBIBCCWSC-UHFFFAOYSA-O
MW408.64 g/mol
LogP2.95
Rot. Bonds6

About dimethyl-[2-[(7-propan-2-ylsulfanyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethyl]azanium

dimethyl-[2-[(7-propan-2-ylsulfanyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethyl]azanium (PubChem CID 2002540) has the molecular formula C18H26N5S3+ and a molecular weight of 408.64 g/mol. Its IUPAC name is dimethyl-[2-[(7-propan-2-ylsulfanyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-[(7-propan-2-ylsulfanyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethyl]azanium
PubChem CID2002540
Molecular FormulaC18H26N5S3+
Molecular Weight408.64 g/mol
Exact Mass408.13
IUPAC Namedimethyl-[2-[(7-propan-2-ylsulfanyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethyl]azanium
SMILESCC(C)Sc1nc2sc3c(c2c2nnc(SCC[NH+](C)C)n12)CCCC3
InChIInChI=1S/C18H25N5S3/c1-11(2)25-17-19-16-14(12-7-5-6-8-13(12)26-16)15-20-21-18(23(15)17)24-10-9-22(3)4/h11H,5-10H2,1-4H3/p+1
InChIKeyMSEZUYBIBCCWSC-UHFFFAOYSA-O
XLogP2.95
TPSA47.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.64
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl-[2-[(7-propan-2-ylsulfanyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethyl]azanium with MolForge

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Related Compounds

5-[(4-chlorophenyl)methylsulfanyl]-7-methylsulfanyl-10-thia-3,4,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
CID 4911003
7-methyl-5-prop-2-enylsulfanyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 2057163
ethyl 2-[(7-propan-2-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetate
CID 1465563
1-phenyl-2-[(7-propan-2-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone
CID 1465939
1-[(3R)-3-methylpiperidin-1-yl]-2-[(7-propan-2-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone
CID 1465964
N-(4-methylphenyl)-2-[(7-methylsulfanyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetamide
CID 3750964
(2S)-N-benzyl-2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]propanamide
CID 1385282
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone
CID 1463331
2-[(7-ethyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-phenylethanone
CID 1079802
2-[(7-ethyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 3203849
2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethyl-dimethylazanium
CID 7730867
N-cyclohexyl-2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetamide
CID 1463320

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[(7-propan-2-ylsulfanyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethyl]azanium?
The IUPAC name of dimethyl-[2-[(7-propan-2-ylsulfanyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethyl]azanium (CID 2002540) is dimethyl-[2-[(7-propan-2-ylsulfanyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethyl]azanium.
What is the SMILES notation for dimethyl-[2-[(7-propan-2-ylsulfanyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethyl]azanium?
The canonical SMILES for dimethyl-[2-[(7-propan-2-ylsulfanyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethyl]azanium is CC(C)Sc1nc2sc3c(c2c2nnc(SCC[NH+](C)C)n12)CCCC3.
What is the InChIKey of dimethyl-[2-[(7-propan-2-ylsulfanyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethyl]azanium?
The InChIKey is MSEZUYBIBCCWSC-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H25N5S3/c1-11(2)25-17-19-16-14(12-7-5-6-8-13(12)26-16)15-20-21-18(23(15)17)24-10-9-22(3)4/h11H,5-10H2,1-4H3/p+1.
What are the key properties of dimethyl-[2-[(7-propan-2-ylsulfanyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethyl]azanium?
dimethyl-[2-[(7-propan-2-ylsulfanyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethyl]azanium has a molecular weight of 408.64 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[(7-propan-2-ylsulfanyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethyl]azanium is sourced from PubChem (CID 2002540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).