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

C27H28N2S6 — CID 155065280

IUPAC7-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
SMILESCCc1sc2c(sc3c2sc2c4sc5c6sc(C(C)C)c(C(C)C)c6sc5c4n(N)c32)c1C(C)C
InChIInChI=1S/C27H28N2S6/c1-8-12-13(9(2)3)18-24(30-12)26-22(32-18)15-20(34-26)21-16(29(15)28)23-27(35-21)25-19(33-23)14(10(4)5)17(31-25)11(6)7/h9-11H,8,28H2,1-7H3
InChIKeyYYGJDMVMHHDCJU-UHFFFAOYSA-N
MW572.94 g/mol
LogP11.42
Rot. Bonds4

About 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

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 (PubChem CID 155065280) has the molecular formula C27H28N2S6 and a molecular weight of 572.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID155065280
Molecular FormulaC27H28N2S6
Molecular Weight572.94 g/mol
Exact Mass572.06
IUPAC Name7-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
SMILESCCc1sc2c(sc3c2sc2c4sc5c6sc(C(C)C)c(C(C)C)c6sc5c4n(N)c32)c1C(C)C
InChIInChI=1S/C27H28N2S6/c1-8-12-13(9(2)3)18-24(30-12)26-22(32-18)15-20(34-26)21-16(29(15)28)23-27(35-21)25-19(33-23)14(10(4)5)17(31-25)11(6)7/h9-11H,8,28H2,1-7H3
InChIKeyYYGJDMVMHHDCJU-UHFFFAOYSA-N
XLogP11.42
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.94
LogP ≤ 511.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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2,3,4-triethyl-5-propan-2-ylthiophene
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5-ethyl-4-propan-2-yl-1,3-thiazol-2-amine
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4-(chloromethyl)-10-ethyl-5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
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6-ethyl-4-methyl-7-propan-2-yl-1,3-benzothiazol-2-amine
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1-ethyl-2,3,4,5-tetra(propan-2-yl)benzene
CID 54148027
4-(4-ethylphenyl)-5-propan-2-yl-1,3-thiazol-2-amine
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(5,7-difluoro-3-propan-2-yl-1-benzothiophen-2-yl)methanamine
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1sc2c(sc3c2sc2c4sc5c6sc(C(C)C)c(C(C)C)c6sc5c4n(N)c32)c1C(C)C.
What is the InChIKey of 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?
The InChIKey is YYGJDMVMHHDCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2S6/c1-8-12-13(9(2)3)18-24(30-12)26-22(32-18)15-20(34-26)21-16(29(15)28)23-27(35-21)25-19(33-23)14(10(4)5)17(31-25)11(6)7/h9-11H,8,28H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 572.94 g/mol, XLogP of 11.42, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155065280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).