CID 158159906

C104H149AlCl3LiN23O17 — CID 158159906

IUPAC—
SMILESC1CCOC1.C=C/C(N)=C(N)\C=C\C(=O)OCC.CCOC(O)c1ccc2[nH]c(=O)[nH]c2c1.CCOCCNCCCNc1nc2cc(CO)ccc2n1Cc1nc(C)ccc1O.Cc1ccc(O)c(CCl)n1.Cc1ccc(O)c(Cn2c(NCCCN3CCOCC3)nc3ccc(CO)cc32)n1.Cl.NCCCN1CCOCC1.OCc1ccc2nc(Cl)[nH]c2c1.OCc1ccc2nc(NCCCN3CCOCC3)[nH]c2c1.[Al].[H-].[Li+]
InChIInChI=1S/C22H29N5O3.C22H31N5O3.C15H22N4O2.C10H12N2O3.C9H14N2O2.C8H7ClN2O.C7H8ClNO.C7H16N2O.C4H8O.Al.ClH.Li.H/c1-16-3-6-21(29)19(24-16)14-27-20-13-17(15-28)4-5-18(20)25-22(27)23-7-2-8-26-9-11-30-12-10-26;1-3-30-12-11-23-9-4-10-24-22-26-18-13-17(15-28)6-7-20(18)27(22)14-19-21(29)8-5-16(2)25-19;20-11-12-2-3-13-14(10-12)18-15(17-13)16-4-1-5-19-6-8-21-9-7-19;1-2-15-9(13)6-3-4-7-8(5-6)12-10(14)11-7;1-3-7(10)8(11)5-6-9(12)13-4-2;9-8-10-6-2-1-5(4-12)3-7(6)11-8;1-5-2-3-7(10)6(4-8)9-5;8-2-1-3-9-4-6-10-7-5-9;1-2-4-5-3-1;;;;/h3-6,13,28-29H,2,7-12,14-15H2,1H3,(H,23,25);5-8,13,23,28-29H,3-4,9-12,14-15H2,1-2H3,(H,24,26);2-3,10,20H,1,4-9,11H2,(H2,16,17,18);3-5,9,13H,2H2,1H3,(H2,11,12,14);3,5-6H,1,4,10-11H2,2H3;1-3,12H,4H2,(H,10,11);2-3,10H,4H2,1H3;1-8H2;1-4H2;;1H;;/q;;;;;;;;;;;+1;-1/b;;;;6-5+,8-7-;;;;;;;;
InChIKeyFVSWKGDEILSGEY-SVOGGQAESA-N
MW2133.76 g/mol
LogP8.19
Rot. Bonds38

About CID 158159906

CID 158159906 (PubChem CID 158159906) has the molecular formula C104H149AlCl3LiN23O17 and a molecular weight of 2133.76 g/mol.

Molecular Properties

Compound NameCID 158159906
PubChem CID158159906
Molecular FormulaC104H149AlCl3LiN23O17
Molecular Weight2133.76 g/mol
Exact Mass2131.05
IUPAC Name—
SMILESC1CCOC1.C=C/C(N)=C(N)\C=C\C(=O)OCC.CCOC(O)c1ccc2[nH]c(=O)[nH]c2c1.CCOCCNCCCNc1nc2cc(CO)ccc2n1Cc1nc(C)ccc1O.Cc1ccc(O)c(CCl)n1.Cc1ccc(O)c(Cn2c(NCCCN3CCOCC3)nc3ccc(CO)cc32)n1.Cl.NCCCN1CCOCC1.OCc1ccc2nc(Cl)[nH]c2c1.OCc1ccc2nc(NCCCN3CCOCC3)[nH]c2c1.[Al].[H-].[Li+]
InChIInChI=1S/C22H29N5O3.C22H31N5O3.C15H22N4O2.C10H12N2O3.C9H14N2O2.C8H7ClN2O.C7H8ClNO.C7H16N2O.C4H8O.Al.ClH.Li.H/c1-16-3-6-21(29)19(24-16)14-27-20-13-17(15-28)4-5-18(20)25-22(27)23-7-2-8-26-9-11-30-12-10-26;1-3-30-12-11-23-9-4-10-24-22-26-18-13-17(15-28)6-7-20(18)27(22)14-19-21(29)8-5-16(2)25-19;20-11-12-2-3-13-14(10-12)18-15(17-13)16-4-1-5-19-6-8-21-9-7-19;1-2-15-9(13)6-3-4-7-8(5-6)12-10(14)11-7;1-3-7(10)8(11)5-6-9(12)13-4-2;9-8-10-6-2-1-5(4-12)3-7(6)11-8;1-5-2-3-7(10)6(4-8)9-5;8-2-1-3-9-4-6-10-7-5-9;1-2-4-5-3-1;;;;/h3-6,13,28-29H,2,7-12,14-15H2,1H3,(H,23,25);5-8,13,23,28-29H,3-4,9-12,14-15H2,1-2H3,(H,24,26);2-3,10,20H,1,4-9,11H2,(H2,16,17,18);3-5,9,13H,2H2,1H3,(H2,11,12,14);3,5-6H,1,4,10-11H2,2H3;1-3,12H,4H2,(H,10,11);2-3,10H,4H2,1H3;1-8H2;1-4H2;;1H;;/q;;;;;;;;;;;+1;-1/b;;;;6-5+,8-7-;;;;;;;;
InChIKeyFVSWKGDEILSGEY-SVOGGQAESA-N
XLogP8.19
TPSA559.74 Ų
H-Bond Donors19
H-Bond Acceptors36
Rotatable Bonds38
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002133.76
LogP ≤ 58.19
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158159906?
The IUPAC name of CID 158159906 (CID 158159906) is not available.
What is the SMILES notation for CID 158159906?
The canonical SMILES for CID 158159906 is C1CCOC1.C=C/C(N)=C(N)\C=C\C(=O)OCC.CCOC(O)c1ccc2[nH]c(=O)[nH]c2c1.CCOCCNCCCNc1nc2cc(CO)ccc2n1Cc1nc(C)ccc1O.Cc1ccc(O)c(CCl)n1.Cc1ccc(O)c(Cn2c(NCCCN3CCOCC3)nc3ccc(CO)cc32)n1.Cl.NCCCN1CCOCC1.OCc1ccc2nc(Cl)[nH]c2c1.OCc1ccc2nc(NCCCN3CCOCC3)[nH]c2c1.[Al].[H-].[Li+].
What is the InChIKey of CID 158159906?
The InChIKey is FVSWKGDEILSGEY-SVOGGQAESA-N. The full InChI is InChI=1S/C22H29N5O3.C22H31N5O3.C15H22N4O2.C10H12N2O3.C9H14N2O2.C8H7ClN2O.C7H8ClNO.C7H16N2O.C4H8O.Al.ClH.Li.H/c1-16-3-6-21(29)19(24-16)14-27-20-13-17(15-28)4-5-18(20)25-22(27)23-7-2-8-26-9-11-30-12-10-26;1-3-30-12-11-23-9-4-10-24-22-26-18-13-17(15-28)6-7-20(18)27(22)14-19-21(29)8-5-16(2)25-19;20-11-12-2-3-13-14(10-12)18-15(17-13)16-4-1-5-19-6-8-21-9-7-19;1-2-15-9(13)6-3-4-7-8(5-6)12-10(14)11-7;1-3-7(10)8(11)5-6-9(12)13-4-2;9-8-10-6-2-1-5(4-12)3-7(6)11-8;1-5-2-3-7(10)6(4-8)9-5;8-2-1-3-9-4-6-10-7-5-9;1-2-4-5-3-1;;;;/h3-6,13,28-29H,2,7-12,14-15H2,1H3,(H,23,25);5-8,13,23,28-29H,3-4,9-12,14-15H2,1-2H3,(H,24,26);2-3,10,20H,1,4-9,11H2,(H2,16,17,18);3-5,9,13H,2H2,1H3,(H2,11,12,14);3,5-6H,1,4,10-11H2,2H3;1-3,12H,4H2,(H,10,11);2-3,10H,4H2,1H3;1-8H2;1-4H2;;1H;;/q;;;;;;;;;;;+1;-1/b;;;;6-5+,8-7-;;;;;;;;.
What are the key properties of CID 158159906?
CID 158159906 has a molecular weight of 2133.76 g/mol, XLogP of 8.19, 38 rotatable bonds, 19 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158159906 is sourced from PubChem (CID 158159906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).