CID 160661966

C79H115AlClLiN25O7 — CID 160661966

IUPAC—
SMILESC1CCOC1.CC#N.CCCC(=O)Cl.CCCC(=O)Nc1cn[nH]c1-c1cccnc1.CCCC(=O)Nc1cn[nH]c1C1=CCCN(C)C1.CCCCNc1cn[nH]c1C1=CCCN(C)C1.CCN(CC)CC.CO.Nc1cn[nH]c1-c1cccnc1.O=[N+]([O-])c1cn[nH]c1-c1cccnc1.[Al].[H-].[Li+].c1cncc(-c2ccn[nH]2)c1
InChIInChI=1S/C13H20N4O.C13H22N4.C12H14N4O.C8H6N4O2.C8H8N4.C8H7N3.C6H15N.C4H7ClO.C4H8O.C2H3N.CH4O.Al.Li.H/c1-3-5-12(18)15-11-8-14-16-13(11)10-6-4-7-17(2)9-10;1-3-4-7-14-12-9-15-16-13(12)11-6-5-8-17(2)10-11;1-2-4-11(17)15-10-8-14-16-12(10)9-5-3-6-13-7-9;13-12(14)7-5-10-11-8(7)6-2-1-3-9-4-6;9-7-5-11-12-8(7)6-2-1-3-10-4-6;1-2-7(6-9-4-1)8-3-5-10-11-8;1-4-7(5-2)6-3;1-2-3-4(5)6;1-2-4-5-3-1;1-2-3;1-2;;;/h6,8H,3-5,7,9H2,1-2H3,(H,14,16)(H,15,18);6,9,14H,3-5,7-8,10H2,1-2H3,(H,15,16);3,5-8H,2,4H2,1H3,(H,14,16)(H,15,17);1-5H,(H,10,11);1-5H,9H2,(H,11,12);1-6H,(H,10,11);4-6H2,1-3H3;2-3H2,1H3;1-4H2;1H3;2H,1H3;;;/q;;;;;;;;;;;;+1;-1
InChIKeyNJSWAQRHVVDLHP-UHFFFAOYSA-N
MW1596.33 g/mol
LogP10.89
Rot. Bonds22

About CID 160661966

CID 160661966 (PubChem CID 160661966) has the molecular formula C79H115AlClLiN25O7 and a molecular weight of 1596.33 g/mol.

Molecular Properties

Compound NameCID 160661966
PubChem CID160661966
Molecular FormulaC79H115AlClLiN25O7
Molecular Weight1596.33 g/mol
Exact Mass1594.91
IUPAC Name—
SMILESC1CCOC1.CC#N.CCCC(=O)Cl.CCCC(=O)Nc1cn[nH]c1-c1cccnc1.CCCC(=O)Nc1cn[nH]c1C1=CCCN(C)C1.CCCCNc1cn[nH]c1C1=CCCN(C)C1.CCN(CC)CC.CO.Nc1cn[nH]c1-c1cccnc1.O=[N+]([O-])c1cn[nH]c1-c1cccnc1.[Al].[H-].[Li+].c1cncc(-c2ccn[nH]2)c1
InChIInChI=1S/C13H20N4O.C13H22N4.C12H14N4O.C8H6N4O2.C8H8N4.C8H7N3.C6H15N.C4H7ClO.C4H8O.C2H3N.CH4O.Al.Li.H/c1-3-5-12(18)15-11-8-14-16-13(11)10-6-4-7-17(2)9-10;1-3-4-7-14-12-9-15-16-13(12)11-6-5-8-17(2)10-11;1-2-4-11(17)15-10-8-14-16-12(10)9-5-3-6-13-7-9;13-12(14)7-5-10-11-8(7)6-2-1-3-9-4-6;9-7-5-11-12-8(7)6-2-1-3-10-4-6;1-2-7(6-9-4-1)8-3-5-10-11-8;1-4-7(5-2)6-3;1-2-3-4(5)6;1-2-4-5-3-1;1-2-3;1-2;;;/h6,8H,3-5,7,9H2,1-2H3,(H,14,16)(H,15,18);6,9,14H,3-5,7-8,10H2,1-2H3,(H,15,16);3,5-8H,2,4H2,1H3,(H,14,16)(H,15,17);1-5H,(H,10,11);1-5H,9H2,(H,11,12);1-6H,(H,10,11);4-6H2,1-3H3;2-3H2,1H3;1-4H2;1H3;2H,1H3;;;/q;;;;;;;;;;;;+1;-1
InChIKeyNJSWAQRHVVDLHP-UHFFFAOYSA-N
XLogP10.89
TPSA443.07 Ų
H-Bond Donors11
H-Bond Acceptors23
Rotatable Bonds22
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001596.33
LogP ≤ 510.89
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 160661966?
The IUPAC name of CID 160661966 (CID 160661966) is not available.
What is the SMILES notation for CID 160661966?
The canonical SMILES for CID 160661966 is C1CCOC1.CC#N.CCCC(=O)Cl.CCCC(=O)Nc1cn[nH]c1-c1cccnc1.CCCC(=O)Nc1cn[nH]c1C1=CCCN(C)C1.CCCCNc1cn[nH]c1C1=CCCN(C)C1.CCN(CC)CC.CO.Nc1cn[nH]c1-c1cccnc1.O=[N+]([O-])c1cn[nH]c1-c1cccnc1.[Al].[H-].[Li+].c1cncc(-c2ccn[nH]2)c1.
What is the InChIKey of CID 160661966?
The InChIKey is NJSWAQRHVVDLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O.C13H22N4.C12H14N4O.C8H6N4O2.C8H8N4.C8H7N3.C6H15N.C4H7ClO.C4H8O.C2H3N.CH4O.Al.Li.H/c1-3-5-12(18)15-11-8-14-16-13(11)10-6-4-7-17(2)9-10;1-3-4-7-14-12-9-15-16-13(12)11-6-5-8-17(2)10-11;1-2-4-11(17)15-10-8-14-16-12(10)9-5-3-6-13-7-9;13-12(14)7-5-10-11-8(7)6-2-1-3-9-4-6;9-7-5-11-12-8(7)6-2-1-3-10-4-6;1-2-7(6-9-4-1)8-3-5-10-11-8;1-4-7(5-2)6-3;1-2-3-4(5)6;1-2-4-5-3-1;1-2-3;1-2;;;/h6,8H,3-5,7,9H2,1-2H3,(H,14,16)(H,15,18);6,9,14H,3-5,7-8,10H2,1-2H3,(H,15,16);3,5-8H,2,4H2,1H3,(H,14,16)(H,15,17);1-5H,(H,10,11);1-5H,9H2,(H,11,12);1-6H,(H,10,11);4-6H2,1-3H3;2-3H2,1H3;1-4H2;1H3;2H,1H3;;;/q;;;;;;;;;;;;+1;-1.
What are the key properties of CID 160661966?
CID 160661966 has a molecular weight of 1596.33 g/mol, XLogP of 10.89, 22 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160661966 is sourced from PubChem (CID 160661966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).