CID 158260620

C121H136BCs2Li2N20O18 — CID 158260620

IUPAC—
SMILESCCOC(=O)CC(c1ccc(OC)nc1)n1ncc2c(OCCc3ccc4c(n3)NCCC4)cccc21.COC(=O)Cc1ccc2c(n1)CCCC2.COc1ccc(C(CC(=O)O)n2ncc3c(OCCc4ccc5c(n4)NCCC5)cccc32)cn1.O=CO[O-].OCCc1ccc2c(n1)CCCC2.Oc1cccc2c1C=NC2.[B].[Cs+].[Cs+].[H-].[H-].[Li+].[Li+].[OH-].c1cc(OCCc2ccc3c(n2)CCCC3)c2cn[nH]c2c1.c1cc(OCCc2ccc3c(n2)NCCC3)c2cn[nH]c2c1
InChIInChI=1S/C28H31N5O4.C26H27N5O4.C18H19N3O.C17H18N4O.C12H15NO2.C11H15NO.C8H7NO.CH2O3.B.2Cs.2Li.H2O.2H/c1-3-36-27(34)16-24(20-10-12-26(35-2)30-17-20)33-23-7-4-8-25(22(23)18-31-33)37-15-13-21-11-9-19-6-5-14-29-28(19)32-21;1-34-24-10-8-18(15-28-24)22(14-25(32)33)31-21-5-2-6-23(20(21)16-29-31)35-13-11-19-9-7-17-4-3-12-27-26(17)30-19;1-2-5-16-13(4-1)8-9-14(20-16)10-11-22-18-7-3-6-17-15(18)12-19-21-17;1-4-15-14(11-19-21-15)16(5-1)22-10-8-13-7-6-12-3-2-9-18-17(12)20-13;1-15-12(14)8-10-7-6-9-4-2-3-5-11(9)13-10;13-8-7-10-6-5-9-3-1-2-4-11(9)12-10;10-8-3-1-2-6-4-9-5-7(6)8;2-1-4-3;;;;;;;;/h4,7-12,17-18,24H,3,5-6,13-16H2,1-2H3,(H,29,32);2,5-10,15-16,22H,3-4,11-14H2,1H3,(H,27,30)(H,32,33);3,6-9,12H,1-2,4-5,10-11H2,(H,19,21);1,4-7,11H,2-3,8-10H2,(H,18,20)(H,19,21);6-7H,2-5,8H2,1H3;5-6,13H,1-4,7-8H2;1-3,5,10H,4H2;1,3H;;;;;;1H2;;/q;;;;;;;;;4*+1;;2*-1/p-2
InChIKeyQEXVUBYPZYTSKW-UHFFFAOYSA-L
MW2449.04 g/mol
LogP5.25
Rot. Bonds32

About CID 158260620

CID 158260620 (PubChem CID 158260620) has the molecular formula C121H136BCs2Li2N20O18 and a molecular weight of 2449.04 g/mol.

Molecular Properties

Compound NameCID 158260620
PubChem CID158260620
Molecular FormulaC121H136BCs2Li2N20O18
Molecular Weight2449.04 g/mol
Exact Mass2447.89
IUPAC Name—
SMILESCCOC(=O)CC(c1ccc(OC)nc1)n1ncc2c(OCCc3ccc4c(n3)NCCC4)cccc21.COC(=O)Cc1ccc2c(n1)CCCC2.COc1ccc(C(CC(=O)O)n2ncc3c(OCCc4ccc5c(n4)NCCC5)cccc32)cn1.O=CO[O-].OCCc1ccc2c(n1)CCCC2.Oc1cccc2c1C=NC2.[B].[Cs+].[Cs+].[H-].[H-].[Li+].[Li+].[OH-].c1cc(OCCc2ccc3c(n2)CCCC3)c2cn[nH]c2c1.c1cc(OCCc2ccc3c(n2)NCCC3)c2cn[nH]c2c1
InChIInChI=1S/C28H31N5O4.C26H27N5O4.C18H19N3O.C17H18N4O.C12H15NO2.C11H15NO.C8H7NO.CH2O3.B.2Cs.2Li.H2O.2H/c1-3-36-27(34)16-24(20-10-12-26(35-2)30-17-20)33-23-7-4-8-25(22(23)18-31-33)37-15-13-21-11-9-19-6-5-14-29-28(19)32-21;1-34-24-10-8-18(15-28-24)22(14-25(32)33)31-21-5-2-6-23(20(21)16-29-31)35-13-11-19-9-7-17-4-3-12-27-26(17)30-19;1-2-5-16-13(4-1)8-9-14(20-16)10-11-22-18-7-3-6-17-15(18)12-19-21-17;1-4-15-14(11-19-21-15)16(5-1)22-10-8-13-7-6-12-3-2-9-18-17(12)20-13;1-15-12(14)8-10-7-6-9-4-2-3-5-11(9)13-10;13-8-7-10-6-5-9-3-1-2-4-11(9)12-10;10-8-3-1-2-6-4-9-5-7(6)8;2-1-4-3;;;;;;;;/h4,7-12,17-18,24H,3,5-6,13-16H2,1-2H3,(H,29,32);2,5-10,15-16,22H,3-4,11-14H2,1H3,(H,27,30)(H,32,33);3,6-9,12H,1-2,4-5,10-11H2,(H,19,21);1,4-7,11H,2-3,8-10H2,(H,18,20)(H,19,21);6-7H,2-5,8H2,1H3;5-6,13H,1-4,7-8H2;1-3,5,10H,4H2;1,3H;;;;;;1H2;;/q;;;;;;;;;4*+1;;2*-1/p-2
InChIKeyQEXVUBYPZYTSKW-UHFFFAOYSA-L
XLogP5.25
TPSA509.67 Ų
H-Bond Donors8
H-Bond Acceptors35
Rotatable Bonds32
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002449.04
LogP ≤ 55.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158260620?
The IUPAC name of CID 158260620 (CID 158260620) is not available.
What is the SMILES notation for CID 158260620?
The canonical SMILES for CID 158260620 is CCOC(=O)CC(c1ccc(OC)nc1)n1ncc2c(OCCc3ccc4c(n3)NCCC4)cccc21.COC(=O)Cc1ccc2c(n1)CCCC2.COc1ccc(C(CC(=O)O)n2ncc3c(OCCc4ccc5c(n4)NCCC5)cccc32)cn1.O=CO[O-].OCCc1ccc2c(n1)CCCC2.Oc1cccc2c1C=NC2.[B].[Cs+].[Cs+].[H-].[H-].[Li+].[Li+].[OH-].c1cc(OCCc2ccc3c(n2)CCCC3)c2cn[nH]c2c1.c1cc(OCCc2ccc3c(n2)NCCC3)c2cn[nH]c2c1.
What is the InChIKey of CID 158260620?
The InChIKey is QEXVUBYPZYTSKW-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H31N5O4.C26H27N5O4.C18H19N3O.C17H18N4O.C12H15NO2.C11H15NO.C8H7NO.CH2O3.B.2Cs.2Li.H2O.2H/c1-3-36-27(34)16-24(20-10-12-26(35-2)30-17-20)33-23-7-4-8-25(22(23)18-31-33)37-15-13-21-11-9-19-6-5-14-29-28(19)32-21;1-34-24-10-8-18(15-28-24)22(14-25(32)33)31-21-5-2-6-23(20(21)16-29-31)35-13-11-19-9-7-17-4-3-12-27-26(17)30-19;1-2-5-16-13(4-1)8-9-14(20-16)10-11-22-18-7-3-6-17-15(18)12-19-21-17;1-4-15-14(11-19-21-15)16(5-1)22-10-8-13-7-6-12-3-2-9-18-17(12)20-13;1-15-12(14)8-10-7-6-9-4-2-3-5-11(9)13-10;13-8-7-10-6-5-9-3-1-2-4-11(9)12-10;10-8-3-1-2-6-4-9-5-7(6)8;2-1-4-3;;;;;;;;/h4,7-12,17-18,24H,3,5-6,13-16H2,1-2H3,(H,29,32);2,5-10,15-16,22H,3-4,11-14H2,1H3,(H,27,30)(H,32,33);3,6-9,12H,1-2,4-5,10-11H2,(H,19,21);1,4-7,11H,2-3,8-10H2,(H,18,20)(H,19,21);6-7H,2-5,8H2,1H3;5-6,13H,1-4,7-8H2;1-3,5,10H,4H2;1,3H;;;;;;1H2;;/q;;;;;;;;;4*+1;;2*-1/p-2.
What are the key properties of CID 158260620?
CID 158260620 has a molecular weight of 2449.04 g/mol, XLogP of 5.25, 32 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158260620 is sourced from PubChem (CID 158260620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).