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

C24H24N4S6 — CID 146563635

IUPAC7-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
SMILESCSc1sc2c(sc3c4sc5c6sc7c(C(C)C)c(C)sc7c6n(N)c5c4n(N)c23)c1C(C)C
InChIInChI=1S/C24H24N4S6/c1-7(2)10-9(5)30-20-14-22(31-16(10)20)18-12(27(14)25)13-19(33-18)23-15(28(13)26)21-17(32-23)11(8(3)4)24(29-6)34-21/h7-8H,25-26H2,1-6H3
InChIKeyACZLRXTTYWFOKO-UHFFFAOYSA-N
MW560.89 g/mol
LogP9.22
Rot. Bonds3

About 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

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 (PubChem CID 146563635) has the molecular formula C24H24N4S6 and a molecular weight of 560.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID146563635
Molecular FormulaC24H24N4S6
Molecular Weight560.89 g/mol
Exact Mass560.03
IUPAC Name7-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
SMILESCSc1sc2c(sc3c4sc5c6sc7c(C(C)C)c(C)sc7c6n(N)c5c4n(N)c23)c1C(C)C
InChIInChI=1S/C24H24N4S6/c1-7(2)10-9(5)30-20-14-22(31-16(10)20)18-12(27(14)25)13-19(33-18)23-15(28(13)26)21-17(32-23)11(8(3)4)24(29-6)34-21/h7-8H,25-26H2,1-6H3
InChIKeyACZLRXTTYWFOKO-UHFFFAOYSA-N
XLogP9.22
TPSA61.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.89
LogP ≤ 59.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSc1sc2c(sc3c4sc5c6sc7c(C(C)C)c(C)sc7c6n(N)c5c4n(N)c23)c1C(C)C.
What is the InChIKey of 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?
The InChIKey is ACZLRXTTYWFOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4S6/c1-7(2)10-9(5)30-20-14-22(31-16(10)20)18-12(27(14)25)13-19(33-18)23-15(28(13)26)21-17(32-23)11(8(3)4)24(29-6)34-21/h7-8H,25-26H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 560.89 g/mol, XLogP of 9.22, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146563635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).