CID 158308409

C77H77BCl4N12NaO13S4U — CID 158308409

IUPAC—
SMILESC.CCOC(=O)Cc1ccc(N)c(N)c1.CCOC(=O)Cc1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1.Nc1ccc(N2CCOCC2=O)cc1.O=C(Cc1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1)Nc1ccc(N2CCOCC2=O)cc1.O=C(O)Cc1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1.O=Cc1ccc(Cl)s1.[3H][B][3H].[Na+].[OH-].[U]
InChIInChI=1S/C23H19ClN4O3S.C15H13ClN2O2S.C13H9ClN2O2S.C10H12N2O2.C10H14N2O2.C5H3ClOS.CH4.BH2.Na.H2O.U/c24-20-8-7-19(32-20)23-26-17-6-1-14(11-18(17)27-23)12-21(29)25-15-2-4-16(5-3-15)28-9-10-31-13-22(28)30;1-2-20-14(19)8-9-3-4-10-11(7-9)18-15(17-10)12-5-6-13(16)21-12;14-11-4-3-10(19-11)13-15-8-2-1-7(6-12(17)18)5-9(8)16-13;11-8-1-3-9(4-2-8)12-5-6-14-7-10(12)13;1-2-14-10(13)6-7-3-4-8(11)9(12)5-7;6-5-2-1-4(3-7)8-5;;;;;/h1-8,11H,9-10,12-13H2,(H,25,29)(H,26,27);3-7H,2,8H2,1H3,(H,17,18);1-5H,6H2,(H,15,16)(H,17,18);1-4H,5-7,11H2;3-5H,2,6,11-12H2,1H3;1-3H;1H4;1H2;;1H2;/q;;;;;;;;+1;;/p-1/i;;;;;;;1T2;;;
InChIKeyUOPQWQUAOGMYCT-KIIBWGEBSA-M
MW1924.46 g/mol
LogP12.46
Rot. Bonds17

About CID 158308409

CID 158308409 (PubChem CID 158308409) has the molecular formula C77H77BCl4N12NaO13S4U and a molecular weight of 1924.46 g/mol.

Molecular Properties

Compound NameCID 158308409
PubChem CID158308409
Molecular FormulaC77H77BCl4N12NaO13S4U
Molecular Weight1924.46 g/mol
Exact Mass1921.40
IUPAC Name—
SMILESC.CCOC(=O)Cc1ccc(N)c(N)c1.CCOC(=O)Cc1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1.Nc1ccc(N2CCOCC2=O)cc1.O=C(Cc1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1)Nc1ccc(N2CCOCC2=O)cc1.O=C(O)Cc1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1.O=Cc1ccc(Cl)s1.[3H][B][3H].[Na+].[OH-].[U]
InChIInChI=1S/C23H19ClN4O3S.C15H13ClN2O2S.C13H9ClN2O2S.C10H12N2O2.C10H14N2O2.C5H3ClOS.CH4.BH2.Na.H2O.U/c24-20-8-7-19(32-20)23-26-17-6-1-14(11-18(17)27-23)12-21(29)25-15-2-4-16(5-3-15)28-9-10-31-13-22(28)30;1-2-20-14(19)8-9-3-4-10-11(7-9)18-15(17-10)12-5-6-13(16)21-12;14-11-4-3-10(19-11)13-15-8-2-1-7(6-12(17)18)5-9(8)16-13;11-8-1-3-9(4-2-8)12-5-6-14-7-10(12)13;1-2-14-10(13)6-7-3-4-8(11)9(12)5-7;6-5-2-1-4(3-7)8-5;;;;;/h1-8,11H,9-10,12-13H2,(H,25,29)(H,26,27);3-7H,2,8H2,1H3,(H,17,18);1-5H,6H2,(H,15,16)(H,17,18);1-4H,5-7,11H2;3-5H,2,6,11-12H2,1H3;1-3H;1H4;1H2;;1H2;/q;;;;;;;;+1;;/p-1/i;;;;;;;1T2;;;
InChIKeyUOPQWQUAOGMYCT-KIIBWGEBSA-M
XLogP12.46
TPSA389.25 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001924.46
LogP ≤ 512.46
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158308409?
The IUPAC name of CID 158308409 (CID 158308409) is not available.
What is the SMILES notation for CID 158308409?
The canonical SMILES for CID 158308409 is C.CCOC(=O)Cc1ccc(N)c(N)c1.CCOC(=O)Cc1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1.Nc1ccc(N2CCOCC2=O)cc1.O=C(Cc1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1)Nc1ccc(N2CCOCC2=O)cc1.O=C(O)Cc1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1.O=Cc1ccc(Cl)s1.[3H][B][3H].[Na+].[OH-].[U].
What is the InChIKey of CID 158308409?
The InChIKey is UOPQWQUAOGMYCT-KIIBWGEBSA-M. The full InChI is InChI=1S/C23H19ClN4O3S.C15H13ClN2O2S.C13H9ClN2O2S.C10H12N2O2.C10H14N2O2.C5H3ClOS.CH4.BH2.Na.H2O.U/c24-20-8-7-19(32-20)23-26-17-6-1-14(11-18(17)27-23)12-21(29)25-15-2-4-16(5-3-15)28-9-10-31-13-22(28)30;1-2-20-14(19)8-9-3-4-10-11(7-9)18-15(17-10)12-5-6-13(16)21-12;14-11-4-3-10(19-11)13-15-8-2-1-7(6-12(17)18)5-9(8)16-13;11-8-1-3-9(4-2-8)12-5-6-14-7-10(12)13;1-2-14-10(13)6-7-3-4-8(11)9(12)5-7;6-5-2-1-4(3-7)8-5;;;;;/h1-8,11H,9-10,12-13H2,(H,25,29)(H,26,27);3-7H,2,8H2,1H3,(H,17,18);1-5H,6H2,(H,15,16)(H,17,18);1-4H,5-7,11H2;3-5H,2,6,11-12H2,1H3;1-3H;1H4;1H2;;1H2;/q;;;;;;;;+1;;/p-1/i;;;;;;;1T2;;;.
What are the key properties of CID 158308409?
CID 158308409 has a molecular weight of 1924.46 g/mol, XLogP of 12.46, 17 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158308409 is sourced from PubChem (CID 158308409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).