CID 158361561

C140H153BBr2Cl2F12N15O26S3+2 — CID 158361561

IUPAC—
SMILESC=CC(=O)N1CCN(c2nc(OCCCN3CCOCC3)nc3c2CCN(c2c(F)c(O)cc4ccccc24)C3)CC1.CC(C)(C)OC(=O)N1CCN(c2nc(OCCCN3CCOCC3)nc3c2CCNC3)CC1.CCl.COc1c(F)c(O)c2ccccc2c1Br.COc1cc(O)c2ccccc2c1.COc1cc(O)c2ccccc2c1Br.COc1cc2ccccc2c(O)c1F.COc1cc2ccccc2c(OS(=O)(=O)C(F)(F)F)c1F.COc1cc2ccccc2c(OS(=O)(=O)C(F)(F)F)c1F.F[N+]12CC[N+](CCl)(CC1)CC2.Oc1cc(O)c2ccccc2c1.[B]=NS
InChIInChI=1S/C31H37FN6O4.C23H38N6O4.2C12H8F4O4S.C11H8BrFO2.C11H9BrO2.C11H9FO2.C11H10O2.C10H8O2.C7H14ClFN2.CH3Cl.BHNS/c1-2-27(40)36-11-13-37(14-12-36)30-24-8-10-38(29-23-7-4-3-6-22(23)20-26(39)28(29)32)21-25(24)33-31(34-30)42-17-5-9-35-15-18-41-19-16-35;1-23(2,3)33-22(30)29-10-8-28(9-11-29)20-18-5-6-24-17-19(18)25-21(26-20)32-14-4-7-27-12-15-31-16-13-27;2*1-19-9-6-7-4-2-3-5-8(7)11(10(9)13)20-21(17,18)12(14,15)16;1-15-11-8(12)6-4-2-3-5-7(6)10(14)9(11)13;1-14-10-6-9(13)7-4-2-3-5-8(7)11(10)12;1-14-9-6-7-4-2-3-5-8(7)11(13)10(9)12;1-13-9-6-8-4-2-3-5-10(8)11(12)7-9;11-8-5-7-3-1-2-4-9(7)10(12)6-8;8-7-10-1-4-11(9,5-2-10)6-3-10;1-2;1-2-3/h2-4,6-7,20,39H,1,5,8-19,21H2;24H,4-17H2,1-3H3;2*2-6H,1H3;2-5,14H,1H3;2*2-6,13H,1H3;2-7,12H,1H3;1-6,11-12H;1-7H2;1H3;3H/q;;;;;;;;;+2;;
InChIKeyLIROVEXRDCWBDT-UHFFFAOYSA-N
MW3027.55 g/mol
LogP26.72
Rot. Bonds25

About CID 158361561

CID 158361561 (PubChem CID 158361561) has the molecular formula C140H153BBr2Cl2F12N15O26S3+2 and a molecular weight of 3027.55 g/mol.

Molecular Properties

Compound NameCID 158361561
PubChem CID158361561
Molecular FormulaC140H153BBr2Cl2F12N15O26S3+2
Molecular Weight3027.55 g/mol
Exact Mass3022.79
IUPAC Name—
SMILESC=CC(=O)N1CCN(c2nc(OCCCN3CCOCC3)nc3c2CCN(c2c(F)c(O)cc4ccccc24)C3)CC1.CC(C)(C)OC(=O)N1CCN(c2nc(OCCCN3CCOCC3)nc3c2CCNC3)CC1.CCl.COc1c(F)c(O)c2ccccc2c1Br.COc1cc(O)c2ccccc2c1.COc1cc(O)c2ccccc2c1Br.COc1cc2ccccc2c(O)c1F.COc1cc2ccccc2c(OS(=O)(=O)C(F)(F)F)c1F.COc1cc2ccccc2c(OS(=O)(=O)C(F)(F)F)c1F.F[N+]12CC[N+](CCl)(CC1)CC2.Oc1cc(O)c2ccccc2c1.[B]=NS
InChIInChI=1S/C31H37FN6O4.C23H38N6O4.2C12H8F4O4S.C11H8BrFO2.C11H9BrO2.C11H9FO2.C11H10O2.C10H8O2.C7H14ClFN2.CH3Cl.BHNS/c1-2-27(40)36-11-13-37(14-12-36)30-24-8-10-38(29-23-7-4-3-6-22(23)20-26(39)28(29)32)21-25(24)33-31(34-30)42-17-5-9-35-15-18-41-19-16-35;1-23(2,3)33-22(30)29-10-8-28(9-11-29)20-18-5-6-24-17-19(18)25-21(26-20)32-14-4-7-27-12-15-31-16-13-27;2*1-19-9-6-7-4-2-3-5-8(7)11(10(9)13)20-21(17,18)12(14,15)16;1-15-11-8(12)6-4-2-3-5-7(6)10(14)9(11)13;1-14-10-6-9(13)7-4-2-3-5-8(7)11(10)12;1-14-9-6-7-4-2-3-5-8(7)11(13)10(9)12;1-13-9-6-8-4-2-3-5-10(8)11(12)7-9;11-8-5-7-3-1-2-4-9(7)10(12)6-8;8-7-10-1-4-11(9,5-2-10)6-3-10;1-2;1-2-3/h2-4,6-7,20,39H,1,5,8-19,21H2;24H,4-17H2,1-3H3;2*2-6H,1H3;2-5,14H,1H3;2*2-6,13H,1H3;2-7,12H,1H3;1-6,11-12H;1-7H2;1H3;3H/q;;;;;;;;;+2;;
InChIKeyLIROVEXRDCWBDT-UHFFFAOYSA-N
XLogP26.72
TPSA462.65 Ų
H-Bond Donors9
H-Bond Acceptors38
Rotatable Bonds25
Heavy Atoms201
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003027.55
LogP ≤ 526.72
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 158361561?
The IUPAC name of CID 158361561 (CID 158361561) is not available.
What is the SMILES notation for CID 158361561?
The canonical SMILES for CID 158361561 is C=CC(=O)N1CCN(c2nc(OCCCN3CCOCC3)nc3c2CCN(c2c(F)c(O)cc4ccccc24)C3)CC1.CC(C)(C)OC(=O)N1CCN(c2nc(OCCCN3CCOCC3)nc3c2CCNC3)CC1.CCl.COc1c(F)c(O)c2ccccc2c1Br.COc1cc(O)c2ccccc2c1.COc1cc(O)c2ccccc2c1Br.COc1cc2ccccc2c(O)c1F.COc1cc2ccccc2c(OS(=O)(=O)C(F)(F)F)c1F.COc1cc2ccccc2c(OS(=O)(=O)C(F)(F)F)c1F.F[N+]12CC[N+](CCl)(CC1)CC2.Oc1cc(O)c2ccccc2c1.[B]=NS.
What is the InChIKey of CID 158361561?
The InChIKey is LIROVEXRDCWBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O4.C23H38N6O4.2C12H8F4O4S.C11H8BrFO2.C11H9BrO2.C11H9FO2.C11H10O2.C10H8O2.C7H14ClFN2.CH3Cl.BHNS/c1-2-27(40)36-11-13-37(14-12-36)30-24-8-10-38(29-23-7-4-3-6-22(23)20-26(39)28(29)32)21-25(24)33-31(34-30)42-17-5-9-35-15-18-41-19-16-35;1-23(2,3)33-22(30)29-10-8-28(9-11-29)20-18-5-6-24-17-19(18)25-21(26-20)32-14-4-7-27-12-15-31-16-13-27;2*1-19-9-6-7-4-2-3-5-8(7)11(10(9)13)20-21(17,18)12(14,15)16;1-15-11-8(12)6-4-2-3-5-7(6)10(14)9(11)13;1-14-10-6-9(13)7-4-2-3-5-8(7)11(10)12;1-14-9-6-7-4-2-3-5-8(7)11(13)10(9)12;1-13-9-6-8-4-2-3-5-10(8)11(12)7-9;11-8-5-7-3-1-2-4-9(7)10(12)6-8;8-7-10-1-4-11(9,5-2-10)6-3-10;1-2;1-2-3/h2-4,6-7,20,39H,1,5,8-19,21H2;24H,4-17H2,1-3H3;2*2-6H,1H3;2-5,14H,1H3;2*2-6,13H,1H3;2-7,12H,1H3;1-6,11-12H;1-7H2;1H3;3H/q;;;;;;;;;+2;;.
What are the key properties of CID 158361561?
CID 158361561 has a molecular weight of 3027.55 g/mol, XLogP of 26.72, 25 rotatable bonds, 9 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158361561 is sourced from PubChem (CID 158361561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).