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

C27H28N2S6 — CID 146563637

IUPAC8-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
SMILESCCc1c(C(C)C)sc2c1sc1c2sc2c3sc4c5sc(C(C)C)c(C(C)C)c5sc4c3n(N)c12
InChIInChI=1S/C27H28N2S6/c1-8-12-16(10(4)5)30-24-18(12)32-22-14-20(34-26(22)24)21-15(29(14)28)23-27(35-21)25-19(33-23)13(9(2)3)17(31-25)11(6)7/h9-11H,8,28H2,1-7H3
InChIKeyBFDZGPYDMXQLLJ-UHFFFAOYSA-N
MW572.94 g/mol
LogP11.42
Rot. Bonds4

About 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

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 (PubChem CID 146563637) has the molecular formula C27H28N2S6 and a molecular weight of 572.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID146563637
Molecular FormulaC27H28N2S6
Molecular Weight572.94 g/mol
Exact Mass572.06
IUPAC Name8-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
SMILESCCc1c(C(C)C)sc2c1sc1c2sc2c3sc4c5sc(C(C)C)c(C(C)C)c5sc4c3n(N)c12
InChIInChI=1S/C27H28N2S6/c1-8-12-16(10(4)5)30-24-18(12)32-22-14-20(34-26(22)24)21-15(29(14)28)23-27(35-21)25-19(33-23)13(9(2)3)17(31-25)11(6)7/h9-11H,8,28H2,1-7H3
InChIKeyBFDZGPYDMXQLLJ-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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1c(C(C)C)sc2c1sc1c2sc2c3sc4c5sc(C(C)C)c(C(C)C)c5sc4c3n(N)c12.
What is the InChIKey of 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?
The InChIKey is BFDZGPYDMXQLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2S6/c1-8-12-16(10(4)5)30-24-18(12)32-22-14-20(34-26(22)24)21-15(29(14)28)23-27(35-21)25-19(33-23)13(9(2)3)17(31-25)11(6)7/h9-11H,8,28H2,1-7H3.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 146563637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).