7-ethyl-8-methyl-18,19-di(propan-2-yl)-3,6,20,23-tetrathia-10,13,16-triazaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene-10,13,16-triamine

C25H28N6S4 — CID 155065279

IUPAC7-ethyl-8-methyl-18,19-di(propan-2-yl)-3,6,20,23-tetrathia-10,13,16-triazaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene-10,13,16-triamine
SMILESCCc1sc2c3sc4c5sc6c7sc(C(C)C)c(C(C)C)c7n(N)c6c5n(N)c4c3n(N)c2c1C
InChIInChI=1S/C25H28N6S4/c1-7-11-10(6)13-20(32-11)22-15(29(13)26)17-24(34-22)25-18(31(17)28)16-23(35-25)21-14(30(16)27)12(8(2)3)19(33-21)9(4)5/h8-9H,7,26-28H2,1-6H3
InChIKeyIALXKGRHKZIMHH-UHFFFAOYSA-N
MW540.81 g/mol
LogP7.52
Rot. Bonds3

About 7-ethyl-8-methyl-18,19-di(propan-2-yl)-3,6,20,23-tetrathia-10,13,16-triazaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene-10,13,16-triamine

7-ethyl-8-methyl-18,19-di(propan-2-yl)-3,6,20,23-tetrathia-10,13,16-triazaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene-10,13,16-triamine (PubChem CID 155065279) has the molecular formula C25H28N6S4 and a molecular weight of 540.81 g/mol. Its IUPAC name is 7-ethyl-8-methyl-18,19-di(propan-2-yl)-3,6,20,23-tetrathia-10,13,16-triazaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene-10,13,16-triamine.

Molecular Properties

Compound Name7-ethyl-8-methyl-18,19-di(propan-2-yl)-3,6,20,23-tetrathia-10,13,16-triazaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene-10,13,16-triamine
PubChem CID155065279
Molecular FormulaC25H28N6S4
Molecular Weight540.81 g/mol
Exact Mass540.13
IUPAC Name7-ethyl-8-methyl-18,19-di(propan-2-yl)-3,6,20,23-tetrathia-10,13,16-triazaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene-10,13,16-triamine
SMILESCCc1sc2c3sc4c5sc6c7sc(C(C)C)c(C(C)C)c7n(N)c6c5n(N)c4c3n(N)c2c1C
InChIInChI=1S/C25H28N6S4/c1-7-11-10(6)13-20(32-11)22-15(29(13)26)17-24(34-22)25-18(31(17)28)16-23(35-25)21-14(30(16)27)12(8(2)3)19(33-21)9(4)5/h8-9H,7,26-28H2,1-6H3
InChIKeyIALXKGRHKZIMHH-UHFFFAOYSA-N
XLogP7.52
TPSA92.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.81
LogP ≤ 57.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 7-ethyl-8-methyl-18,19-di(propan-2-yl)-3,6,20,23-tetrathia-10,13,16-triazaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene-10,13,16-triamine with MolForge

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Related Compounds

7-Methyl-19-methylsulfanyl-8,18-di(propan-2-yl)-6,10,13,16,20-pentathia-3,23-diazaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene-3,23-diamine
CID 146563635
8-Ethyl-7,18,19-tri(propan-2-yl)-3,6,10,16,20,23-hexathia-13-azaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-13-amine
CID 146563637
7-Methyl-8,18,19-tri(propan-2-yl)-3,6,10,16,20,23-hexathia-13-azaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-13-amine
CID 155065243
7,8,18,19-Tetra(propan-2-yl)-3,6,13,20,23-pentathia-10,16-diazaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene-10,16-diamine
CID 155065245
7-Ethyl-8,18,19-tri(propan-2-yl)-3,6,10,16,20,23-hexathia-13-azaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-13-amine
CID 155065280
4,5,9,10-Tetra(propan-2-yl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-amine
CID 156279264

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-8-methyl-18,19-di(propan-2-yl)-3,6,20,23-tetrathia-10,13,16-triazaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene-10,13,16-triamine?
The IUPAC name of 7-ethyl-8-methyl-18,19-di(propan-2-yl)-3,6,20,23-tetrathia-10,13,16-triazaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene-10,13,16-triamine (CID 155065279) is 7-ethyl-8-methyl-18,19-di(propan-2-yl)-3,6,20,23-tetrathia-10,13,16-triazaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene-10,13,16-triamine.
What is the SMILES notation for 7-ethyl-8-methyl-18,19-di(propan-2-yl)-3,6,20,23-tetrathia-10,13,16-triazaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene-10,13,16-triamine?
The canonical SMILES for 7-ethyl-8-methyl-18,19-di(propan-2-yl)-3,6,20,23-tetrathia-10,13,16-triazaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene-10,13,16-triamine is CCc1sc2c3sc4c5sc6c7sc(C(C)C)c(C(C)C)c7n(N)c6c5n(N)c4c3n(N)c2c1C.
What is the InChIKey of 7-ethyl-8-methyl-18,19-di(propan-2-yl)-3,6,20,23-tetrathia-10,13,16-triazaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene-10,13,16-triamine?
The InChIKey is IALXKGRHKZIMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6S4/c1-7-11-10(6)13-20(32-11)22-15(29(13)26)17-24(34-22)25-18(31(17)28)16-23(35-25)21-14(30(16)27)12(8(2)3)19(33-21)9(4)5/h8-9H,7,26-28H2,1-6H3.
What are the key properties of 7-ethyl-8-methyl-18,19-di(propan-2-yl)-3,6,20,23-tetrathia-10,13,16-triazaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene-10,13,16-triamine?
7-ethyl-8-methyl-18,19-di(propan-2-yl)-3,6,20,23-tetrathia-10,13,16-triazaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene-10,13,16-triamine has a molecular weight of 540.81 g/mol, XLogP of 7.52, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-8-methyl-18,19-di(propan-2-yl)-3,6,20,23-tetrathia-10,13,16-triazaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene-10,13,16-triamine is sourced from PubChem (CID 155065279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).