6,19-bis(4-oxoheptyl)-5,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaene-10,23-dione

C36H32N4O4S2 — CID 146323674

IUPAC6,19-bis(4-oxoheptyl)-5,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaene-10,23-dione
SMILESCCCC(=O)CCCc1cc2c(nc3c4ccc5c(=O)n6c7cc(CCCC(=O)CCC)sc7nc6c6ccc(c(=O)n23)c4c56)s1
InChIInChI=1S/C36H32N4O4S2/c1-3-7-19(41)9-5-11-21-17-27-33(45-21)37-31-23-13-16-26-30-24(14-15-25(29(23)30)35(43)39(27)31)32-38-34-28(40(32)36(26)44)18-22(46-34)12-6-10-20(42)8-4-2/h13-18H,3-12H2,1-2H3
InChIKeyYJIMYXPFXZRHBA-UHFFFAOYSA-N
MW648.81 g/mol
LogP7.85
Rot. Bonds12

About 6,19-bis(4-oxoheptyl)-5,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaene-10,23-dione

6,19-bis(4-oxoheptyl)-5,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaene-10,23-dione (PubChem CID 146323674) has the molecular formula C36H32N4O4S2 and a molecular weight of 648.81 g/mol. Its IUPAC name is 6,19-bis(4-oxoheptyl)-5,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaene-10,23-dione.

Molecular Properties

Compound Name6,19-bis(4-oxoheptyl)-5,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaene-10,23-dione
PubChem CID146323674
Molecular FormulaC36H32N4O4S2
Molecular Weight648.81 g/mol
Exact Mass648.19
IUPAC Name6,19-bis(4-oxoheptyl)-5,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaene-10,23-dione
SMILESCCCC(=O)CCCc1cc2c(nc3c4ccc5c(=O)n6c7cc(CCCC(=O)CCC)sc7nc6c6ccc(c(=O)n23)c4c56)s1
InChIInChI=1S/C36H32N4O4S2/c1-3-7-19(41)9-5-11-21-17-27-33(45-21)37-31-23-13-16-26-30-24(14-15-25(29(23)30)35(43)39(27)31)32-38-34-28(40(32)36(26)44)18-22(46-34)12-6-10-20(42)8-4-2/h13-18H,3-12H2,1-2H3
InChIKeyYJIMYXPFXZRHBA-UHFFFAOYSA-N
XLogP7.85
TPSA102.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.81
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,19-bis(4-oxoheptyl)-5,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaene-10,23-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,19-bis(4-oxoheptyl)-5,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaene-10,23-dione?
The IUPAC name of 6,19-bis(4-oxoheptyl)-5,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaene-10,23-dione (CID 146323674) is 6,19-bis(4-oxoheptyl)-5,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaene-10,23-dione.
What is the SMILES notation for 6,19-bis(4-oxoheptyl)-5,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaene-10,23-dione?
The canonical SMILES for 6,19-bis(4-oxoheptyl)-5,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaene-10,23-dione is CCCC(=O)CCCc1cc2c(nc3c4ccc5c(=O)n6c7cc(CCCC(=O)CCC)sc7nc6c6ccc(c(=O)n23)c4c56)s1.
What is the InChIKey of 6,19-bis(4-oxoheptyl)-5,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaene-10,23-dione?
The InChIKey is YJIMYXPFXZRHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4O4S2/c1-3-7-19(41)9-5-11-21-17-27-33(45-21)37-31-23-13-16-26-30-24(14-15-25(29(23)30)35(43)39(27)31)32-38-34-28(40(32)36(26)44)18-22(46-34)12-6-10-20(42)8-4-2/h13-18H,3-12H2,1-2H3.
What are the key properties of 6,19-bis(4-oxoheptyl)-5,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaene-10,23-dione?
6,19-bis(4-oxoheptyl)-5,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaene-10,23-dione has a molecular weight of 648.81 g/mol, XLogP of 7.85, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6,19-bis(4-oxoheptyl)-5,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaene-10,23-dione is sourced from PubChem (CID 146323674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).