CID 158249651

C109H139Cl4F6N25O10S5 — CID 158249651

IUPAC—
SMILESCc1nn(C)c(C)c1N(C(F)F)[S+](=O)([O-])c1c(Cl)cc(CCCC2CCN(C)CC2)cc1Cl.Cc1nn(C)c(C)c1N(C(F)F)[S+](=O)([O-])c1c(Cl)cc(CCCC2CCNCC2)cc1Cl.Cc1nn(C)c(C)c1NS(=O)(=O)c1cc(F)c(-c2ccnc(N3CCNCC3)c2)cc1F.Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2cccc(CN3CCN(C)CC3)c2)cc1.Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2ccnc(N3CCNCC3)c2)cc1
InChIInChI=1S/C24H31N5O2S.C22H30Cl2F2N4O2S.C21H28Cl2F2N4O2S.C21H24F2N6O2S.C21H26N6O2S/c1-18-24(19(2)28(4)25-18)26-32(30,31)23-10-8-21(9-11-23)22-7-5-6-20(16-22)17-29-14-12-27(3)13-15-29;1-14-20(15(2)29(4)27-14)30(22(25)26)33(31,32)21-18(23)12-17(13-19(21)24)7-5-6-16-8-10-28(3)11-9-16;1-13-19(14(2)28(3)27-13)29(21(24)25)32(30,31)20-17(22)11-16(12-18(20)23)6-4-5-15-7-9-26-10-8-15;1-13-21(14(2)28(3)26-13)27-32(30,31)19-12-17(22)16(11-18(19)23)15-4-5-25-20(10-15)29-8-6-24-7-9-29;1-15-21(16(2)26(3)24-15)25-30(28,29)19-6-4-17(5-7-19)18-8-9-23-20(14-18)27-12-10-22-11-13-27/h5-11,16,26H,12-15,17H2,1-4H3;12-13,16,22H,5-11H2,1-4H3;11-12,15,21,26H,4-10H2,1-3H3;4-5,10-12,24,27H,6-9H2,1-3H3;4-9,14,22,25H,10-13H2,1-3H3
InChIKeyGGOBAKQBGOUNEH-UHFFFAOYSA-N
MW2375.61 g/mol
LogP19.09
Rot. Bonds32

About CID 158249651

CID 158249651 (PubChem CID 158249651) has the molecular formula C109H139Cl4F6N25O10S5 and a molecular weight of 2375.61 g/mol.

Molecular Properties

Compound NameCID 158249651
PubChem CID158249651
Molecular FormulaC109H139Cl4F6N25O10S5
Molecular Weight2375.61 g/mol
Exact Mass2371.84
IUPAC Name—
SMILESCc1nn(C)c(C)c1N(C(F)F)[S+](=O)([O-])c1c(Cl)cc(CCCC2CCN(C)CC2)cc1Cl.Cc1nn(C)c(C)c1N(C(F)F)[S+](=O)([O-])c1c(Cl)cc(CCCC2CCNCC2)cc1Cl.Cc1nn(C)c(C)c1NS(=O)(=O)c1cc(F)c(-c2ccnc(N3CCNCC3)c2)cc1F.Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2cccc(CN3CCN(C)CC3)c2)cc1.Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2ccnc(N3CCNCC3)c2)cc1
InChIInChI=1S/C24H31N5O2S.C22H30Cl2F2N4O2S.C21H28Cl2F2N4O2S.C21H24F2N6O2S.C21H26N6O2S/c1-18-24(19(2)28(4)25-18)26-32(30,31)23-10-8-21(9-11-23)22-7-5-6-20(16-22)17-29-14-12-27(3)13-15-29;1-14-20(15(2)29(4)27-14)30(22(25)26)33(31,32)21-18(23)12-17(13-19(21)24)7-5-6-16-8-10-28(3)11-9-16;1-13-19(14(2)28(3)27-13)29(21(24)25)32(30,31)20-17(22)11-16(12-18(20)23)6-4-5-15-7-9-26-10-8-15;1-13-21(14(2)28(3)26-13)27-32(30,31)19-12-17(22)16(11-18(19)23)15-4-5-25-20(10-15)29-8-6-24-7-9-29;1-15-21(16(2)26(3)24-15)25-30(28,29)19-6-4-17(5-7-19)18-8-9-23-20(14-18)27-12-10-22-11-13-27/h5-11,16,26H,12-15,17H2,1-4H3;12-13,16,22H,5-11H2,1-4H3;11-12,15,21,26H,4-10H2,1-3H3;4-5,10-12,24,27H,6-9H2,1-3H3;4-9,14,22,25H,10-13H2,1-3H3
InChIKeyGGOBAKQBGOUNEH-UHFFFAOYSA-N
XLogP19.09
TPSA392.42 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds32
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002375.61
LogP ≤ 519.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158249651?
The IUPAC name of CID 158249651 (CID 158249651) is not available.
What is the SMILES notation for CID 158249651?
The canonical SMILES for CID 158249651 is Cc1nn(C)c(C)c1N(C(F)F)[S+](=O)([O-])c1c(Cl)cc(CCCC2CCN(C)CC2)cc1Cl.Cc1nn(C)c(C)c1N(C(F)F)[S+](=O)([O-])c1c(Cl)cc(CCCC2CCNCC2)cc1Cl.Cc1nn(C)c(C)c1NS(=O)(=O)c1cc(F)c(-c2ccnc(N3CCNCC3)c2)cc1F.Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2cccc(CN3CCN(C)CC3)c2)cc1.Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2ccnc(N3CCNCC3)c2)cc1.
What is the InChIKey of CID 158249651?
The InChIKey is GGOBAKQBGOUNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2S.C22H30Cl2F2N4O2S.C21H28Cl2F2N4O2S.C21H24F2N6O2S.C21H26N6O2S/c1-18-24(19(2)28(4)25-18)26-32(30,31)23-10-8-21(9-11-23)22-7-5-6-20(16-22)17-29-14-12-27(3)13-15-29;1-14-20(15(2)29(4)27-14)30(22(25)26)33(31,32)21-18(23)12-17(13-19(21)24)7-5-6-16-8-10-28(3)11-9-16;1-13-19(14(2)28(3)27-13)29(21(24)25)32(30,31)20-17(22)11-16(12-18(20)23)6-4-5-15-7-9-26-10-8-15;1-13-21(14(2)28(3)26-13)27-32(30,31)19-12-17(22)16(11-18(19)23)15-4-5-25-20(10-15)29-8-6-24-7-9-29;1-15-21(16(2)26(3)24-15)25-30(28,29)19-6-4-17(5-7-19)18-8-9-23-20(14-18)27-12-10-22-11-13-27/h5-11,16,26H,12-15,17H2,1-4H3;12-13,16,22H,5-11H2,1-4H3;11-12,15,21,26H,4-10H2,1-3H3;4-5,10-12,24,27H,6-9H2,1-3H3;4-9,14,22,25H,10-13H2,1-3H3.
What are the key properties of CID 158249651?
CID 158249651 has a molecular weight of 2375.61 g/mol, XLogP of 19.09, 32 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158249651 is sourced from PubChem (CID 158249651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).