CID 158772724

C127H148BBr2Cl2Cs6N27NaO21S — CID 158772724

IUPAC—
SMILESCCCCCN.CCCCCNc1nc(N)nc2ccn(Cc3cc(OCC#N)ccc3C)c12.CCCCCNc1nc(N)nc2ccn(Cc3cc(OCC4=NN=NC4)ccc3C)c12.Cc1ccc(C=O)cc1C.Cc1ccc(O)cc1C.Cc1ccc(OCC#N)cc1C.Cc1ccc(OCC#N)cc1CBr.Cc1ccc(OCC#N)cc1Cn1ccc2nc(N)nc(Cl)c21.N#CCBr.Nc1nc(Cl)c2c(n1)C=CC2.O=C(OC1(c2ccccc2)OO1)c1ccccc1.O=CO[O-].O=CO[O-].O=CO[O-].[B]=NS.[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[H-].[H-].[H-].[Na+].[OH-]
InChIInChI=1S/C22H28N8O.C21H26N6O.C16H14ClN5O.C14H10O4.C10H10BrNO.C10H11NO.C9H10O.C8H10O.C7H6ClN3.C5H13N.C2H2BrN.3CH2O3.BHNS.6Cs.Na.H2O.3H/c1-3-4-5-9-24-21-20-19(26-22(23)27-21)8-10-30(20)13-16-11-18(7-6-15(16)2)31-14-17-12-25-29-28-17;1-3-4-5-10-24-20-19-18(25-21(23)26-20)8-11-27(19)14-16-13-17(28-12-9-22)7-6-15(16)2;1-10-2-3-12(23-7-5-18)8-11(10)9-22-6-4-13-14(22)15(17)21-16(19)20-13;15-13(11-7-3-1-4-8-11)16-14(17-18-14)12-9-5-2-6-10-12;1-8-2-3-10(13-5-4-12)6-9(8)7-11;1-8-3-4-10(7-9(8)2)12-6-5-11;1-7-3-4-9(6-10)5-8(7)2;1-6-3-4-8(9)5-7(6)2;8-6-4-2-1-3-5(4)10-7(9)11-6;1-2-3-4-5-6;3-1-2-4;3*2-1-4-3;1-2-3;;;;;;;;;;;/h6-8,10-11H,3-5,9,12-14H2,1-2H3,(H3,23,24,26,27);6-8,11,13H,3-5,10,12,14H2,1-2H3,(H3,23,24,25,26);2-4,6,8H,7,9H2,1H3,(H2,19,20,21);1-10H;2-3,6H,5,7H2,1H3;3-4,7H,6H2,1-2H3;3-6H,1-2H3;3-5,9H,1-2H3;1,3H,2H2,(H2,9,10,11);2-6H2,1H3;1H2;3*1,3H;3H;;;;;;;;1H2;;;/q;;;;;;;;;;;;;;;7*+1;;3*-1/p-4
InChIKeyYWEIUGDBIWLVPP-UHFFFAOYSA-J
MW3482.76 g/mol
LogP0.71
Rot. Bonds38

About CID 158772724

CID 158772724 (PubChem CID 158772724) has the molecular formula C127H148BBr2Cl2Cs6N27NaO21S and a molecular weight of 3482.76 g/mol.

Molecular Properties

Compound NameCID 158772724
PubChem CID158772724
Molecular FormulaC127H148BBr2Cl2Cs6N27NaO21S
Molecular Weight3482.76 g/mol
Exact Mass3478.31
IUPAC Name—
SMILESCCCCCN.CCCCCNc1nc(N)nc2ccn(Cc3cc(OCC#N)ccc3C)c12.CCCCCNc1nc(N)nc2ccn(Cc3cc(OCC4=NN=NC4)ccc3C)c12.Cc1ccc(C=O)cc1C.Cc1ccc(O)cc1C.Cc1ccc(OCC#N)cc1C.Cc1ccc(OCC#N)cc1CBr.Cc1ccc(OCC#N)cc1Cn1ccc2nc(N)nc(Cl)c21.N#CCBr.Nc1nc(Cl)c2c(n1)C=CC2.O=C(OC1(c2ccccc2)OO1)c1ccccc1.O=CO[O-].O=CO[O-].O=CO[O-].[B]=NS.[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[H-].[H-].[H-].[Na+].[OH-]
InChIInChI=1S/C22H28N8O.C21H26N6O.C16H14ClN5O.C14H10O4.C10H10BrNO.C10H11NO.C9H10O.C8H10O.C7H6ClN3.C5H13N.C2H2BrN.3CH2O3.BHNS.6Cs.Na.H2O.3H/c1-3-4-5-9-24-21-20-19(26-22(23)27-21)8-10-30(20)13-16-11-18(7-6-15(16)2)31-14-17-12-25-29-28-17;1-3-4-5-10-24-20-19-18(25-21(23)26-20)8-11-27(19)14-16-13-17(28-12-9-22)7-6-15(16)2;1-10-2-3-12(23-7-5-18)8-11(10)9-22-6-4-13-14(22)15(17)21-16(19)20-13;15-13(11-7-3-1-4-8-11)16-14(17-18-14)12-9-5-2-6-10-12;1-8-2-3-10(13-5-4-12)6-9(8)7-11;1-8-3-4-10(7-9(8)2)12-6-5-11;1-7-3-4-9(6-10)5-8(7)2;1-6-3-4-8(9)5-7(6)2;8-6-4-2-1-3-5(4)10-7(9)11-6;1-2-3-4-5-6;3-1-2-4;3*2-1-4-3;1-2-3;;;;;;;;;;;/h6-8,10-11H,3-5,9,12-14H2,1-2H3,(H3,23,24,26,27);6-8,11,13H,3-5,10,12,14H2,1-2H3,(H3,23,24,25,26);2-4,6,8H,7,9H2,1H3,(H2,19,20,21);1-10H;2-3,6H,5,7H2,1H3;3-4,7H,6H2,1-2H3;3-6H,1-2H3;3-5,9H,1-2H3;1,3H,2H2,(H2,9,10,11);2-6H2,1H3;1H2;3*1,3H;3H;;;;;;;;1H2;;;/q;;;;;;;;;;;;;;;7*+1;;3*-1/p-4
InChIKeyYWEIUGDBIWLVPP-UHFFFAOYSA-J
XLogP0.71
TPSA753.35 Ų
H-Bond Donors9
H-Bond Acceptors49
Rotatable Bonds38
Heavy Atoms188
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003482.76
LogP ≤ 50.71
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158772724?
The IUPAC name of CID 158772724 (CID 158772724) is not available.
What is the SMILES notation for CID 158772724?
The canonical SMILES for CID 158772724 is CCCCCN.CCCCCNc1nc(N)nc2ccn(Cc3cc(OCC#N)ccc3C)c12.CCCCCNc1nc(N)nc2ccn(Cc3cc(OCC4=NN=NC4)ccc3C)c12.Cc1ccc(C=O)cc1C.Cc1ccc(O)cc1C.Cc1ccc(OCC#N)cc1C.Cc1ccc(OCC#N)cc1CBr.Cc1ccc(OCC#N)cc1Cn1ccc2nc(N)nc(Cl)c21.N#CCBr.Nc1nc(Cl)c2c(n1)C=CC2.O=C(OC1(c2ccccc2)OO1)c1ccccc1.O=CO[O-].O=CO[O-].O=CO[O-].[B]=NS.[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[H-].[H-].[H-].[Na+].[OH-].
What is the InChIKey of CID 158772724?
The InChIKey is YWEIUGDBIWLVPP-UHFFFAOYSA-J. The full InChI is InChI=1S/C22H28N8O.C21H26N6O.C16H14ClN5O.C14H10O4.C10H10BrNO.C10H11NO.C9H10O.C8H10O.C7H6ClN3.C5H13N.C2H2BrN.3CH2O3.BHNS.6Cs.Na.H2O.3H/c1-3-4-5-9-24-21-20-19(26-22(23)27-21)8-10-30(20)13-16-11-18(7-6-15(16)2)31-14-17-12-25-29-28-17;1-3-4-5-10-24-20-19-18(25-21(23)26-20)8-11-27(19)14-16-13-17(28-12-9-22)7-6-15(16)2;1-10-2-3-12(23-7-5-18)8-11(10)9-22-6-4-13-14(22)15(17)21-16(19)20-13;15-13(11-7-3-1-4-8-11)16-14(17-18-14)12-9-5-2-6-10-12;1-8-2-3-10(13-5-4-12)6-9(8)7-11;1-8-3-4-10(7-9(8)2)12-6-5-11;1-7-3-4-9(6-10)5-8(7)2;1-6-3-4-8(9)5-7(6)2;8-6-4-2-1-3-5(4)10-7(9)11-6;1-2-3-4-5-6;3-1-2-4;3*2-1-4-3;1-2-3;;;;;;;;;;;/h6-8,10-11H,3-5,9,12-14H2,1-2H3,(H3,23,24,26,27);6-8,11,13H,3-5,10,12,14H2,1-2H3,(H3,23,24,25,26);2-4,6,8H,7,9H2,1H3,(H2,19,20,21);1-10H;2-3,6H,5,7H2,1H3;3-4,7H,6H2,1-2H3;3-6H,1-2H3;3-5,9H,1-2H3;1,3H,2H2,(H2,9,10,11);2-6H2,1H3;1H2;3*1,3H;3H;;;;;;;;1H2;;;/q;;;;;;;;;;;;;;;7*+1;;3*-1/p-4.
What are the key properties of CID 158772724?
CID 158772724 has a molecular weight of 3482.76 g/mol, XLogP of 0.71, 38 rotatable bonds, 9 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158772724 is sourced from PubChem (CID 158772724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).