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

C26H26N2S6 — CID 155065243

IUPAC7-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
SMILESCc1sc2c(sc3c2sc2c4sc5c6sc(C(C)C)c(C(C)C)c6sc5c4n(N)c32)c1C(C)C
InChIInChI=1S/C26H26N2S6/c1-8(2)12-11(7)29-23-17(12)31-21-14-19(33-25(21)23)20-15(28(14)27)22-26(34-20)24-18(32-22)13(9(3)4)16(30-24)10(5)6/h8-10H,27H2,1-7H3
InChIKeyOCKUSVFONADWHP-UHFFFAOYSA-N
MW558.91 g/mol
LogP11.17
Rot. Bonds3

About 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

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 (PubChem CID 155065243) has the molecular formula C26H26N2S6 and a molecular weight of 558.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID155065243
Molecular FormulaC26H26N2S6
Molecular Weight558.91 g/mol
Exact Mass558.04
IUPAC Name7-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
SMILESCc1sc2c(sc3c2sc2c4sc5c6sc(C(C)C)c(C(C)C)c6sc5c4n(N)c32)c1C(C)C
InChIInChI=1S/C26H26N2S6/c1-8(2)12-11(7)29-23-17(12)31-21-14-19(33-25(21)23)20-15(28(14)27)22-26(34-20)24-18(32-22)13(9(3)4)16(30-24)10(5)6/h8-10H,27H2,1-7H3
InChIKeyOCKUSVFONADWHP-UHFFFAOYSA-N
XLogP11.17
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.91
LogP ≤ 511.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1sc2c(sc3c2sc2c4sc5c6sc(C(C)C)c(C(C)C)c6sc5c4n(N)c32)c1C(C)C.
What is the InChIKey of 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?
The InChIKey is OCKUSVFONADWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2S6/c1-8(2)12-11(7)29-23-17(12)31-21-14-19(33-25(21)23)20-15(28(14)27)22-26(34-20)24-18(32-22)13(9(3)4)16(30-24)10(5)6/h8-10H,27H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 558.91 g/mol, XLogP of 11.17, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155065243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).