2-[[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]amino]ethylazanium

C18H24N5S+ — CID 7679184

IUPAC2-[[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]amino]ethylazanium
SMILESCC(C)Cc1nc2sc3c(NCC[NH3+])ncnc3c2c2c1CCC2
InChIInChI=1S/C18H23N5S/c1-10(2)8-13-11-4-3-5-12(11)14-15-16(24-18(14)23-13)17(20-7-6-19)22-9-21-15/h9-10H,3-8,19H2,1-2H3,(H,20,21,22)/p+1
InChIKeyUXFGBBSTPQXHKX-UHFFFAOYSA-O
MW342.49 g/mol
LogP2.58
Rot. Bonds5

About 2-[[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]amino]ethylazanium

2-[[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]amino]ethylazanium (PubChem CID 7679184) has the molecular formula C18H24N5S+ and a molecular weight of 342.49 g/mol. Its IUPAC name is 2-[[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]amino]ethylazanium.

Molecular Properties

Compound Name2-[[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]amino]ethylazanium
PubChem CID7679184
Molecular FormulaC18H24N5S+
Molecular Weight342.49 g/mol
Exact Mass342.17
IUPAC Name2-[[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]amino]ethylazanium
SMILESCC(C)Cc1nc2sc3c(NCC[NH3+])ncnc3c2c2c1CCC2
InChIInChI=1S/C18H23N5S/c1-10(2)8-13-11-4-3-5-12(11)14-15-16(24-18(14)23-13)17(20-7-6-19)22-9-21-15/h9-10H,3-8,19H2,1-2H3,(H,20,21,22)/p+1
InChIKeyUXFGBBSTPQXHKX-UHFFFAOYSA-O
XLogP2.58
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]amino]ethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]amino]ethylazanium?
The IUPAC name of 2-[[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]amino]ethylazanium (CID 7679184) is 2-[[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]amino]ethylazanium.
What is the SMILES notation for 2-[[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]amino]ethylazanium?
The canonical SMILES for 2-[[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]amino]ethylazanium is CC(C)Cc1nc2sc3c(NCC[NH3+])ncnc3c2c2c1CCC2.
What is the InChIKey of 2-[[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]amino]ethylazanium?
The InChIKey is UXFGBBSTPQXHKX-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23N5S/c1-10(2)8-13-11-4-3-5-12(11)14-15-16(24-18(14)23-13)17(20-7-6-19)22-9-21-15/h9-10H,3-8,19H2,1-2H3,(H,20,21,22)/p+1.
What are the key properties of 2-[[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]amino]ethylazanium?
2-[[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]amino]ethylazanium has a molecular weight of 342.49 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]amino]ethylazanium is sourced from PubChem (CID 7679184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).