CID 159623505

C75H105AlCl2LiN18O11 — CID 159623505

IUPAC—
SMILESC1CCOC1.CN(C)CN(C)C.CN(C)Cn1cnc2cc(CN3CCOCC3)ccc21.CNCn1cnc2ccc(CN3CCOCC3)cc21.ClCCl.O=C(O)c1ccc2nc[nH]c2c1.O=C(c1ccc2nc[nH]c2c1)N1CCOCC1.O=C1CCC(=O)O1.[Al].[H-].[Li+].c1nc2ccc(CN3CCOCC3)cc2[nH]1
InChIInChI=1S/C15H22N4O.C14H20N4O.C12H13N3O2.C12H15N3O.C8H6N2O2.C5H14N2.C4H4O3.C4H8O.CH2Cl2.Al.Li.H/c1-17(2)12-19-11-16-14-9-13(3-4-15(14)19)10-18-5-7-20-8-6-18;1-15-10-18-11-16-13-3-2-12(8-14(13)18)9-17-4-6-19-7-5-17;16-12(15-3-5-17-6-4-15)9-1-2-10-11(7-9)14-8-13-10;1-2-11-12(14-9-13-11)7-10(1)8-15-3-5-16-6-4-15;11-8(12)5-1-2-6-7(3-5)10-4-9-6;1-6(2)5-7(3)4;5-3-1-2-4(6)7-3;1-2-4-5-3-1;2-1-3;;;/h3-4,9,11H,5-8,10,12H2,1-2H3;2-3,8,11,15H,4-7,9-10H2,1H3;1-2,7-8H,3-6H2,(H,13,14);1-2,7,9H,3-6,8H2,(H,13,14);1-4H,(H,9,10)(H,11,12);5H2,1-4H3;1-2H2;1-4H2;1H2;;;/q;;;;;;;;;;+1;-1
InChIKeyVNJOFDYVLNHQAN-UHFFFAOYSA-N
MW1539.61 g/mol
LogP5.00
Rot. Bonds14

About CID 159623505

CID 159623505 (PubChem CID 159623505) has the molecular formula C75H105AlCl2LiN18O11 and a molecular weight of 1539.61 g/mol.

Molecular Properties

Compound NameCID 159623505
PubChem CID159623505
Molecular FormulaC75H105AlCl2LiN18O11
Molecular Weight1539.61 g/mol
Exact Mass1537.76
IUPAC Name—
SMILESC1CCOC1.CN(C)CN(C)C.CN(C)Cn1cnc2cc(CN3CCOCC3)ccc21.CNCn1cnc2ccc(CN3CCOCC3)cc21.ClCCl.O=C(O)c1ccc2nc[nH]c2c1.O=C(c1ccc2nc[nH]c2c1)N1CCOCC1.O=C1CCC(=O)O1.[Al].[H-].[Li+].c1nc2ccc(CN3CCOCC3)cc2[nH]1
InChIInChI=1S/C15H22N4O.C14H20N4O.C12H13N3O2.C12H15N3O.C8H6N2O2.C5H14N2.C4H4O3.C4H8O.CH2Cl2.Al.Li.H/c1-17(2)12-19-11-16-14-9-13(3-4-15(14)19)10-18-5-7-20-8-6-18;1-15-10-18-11-16-13-3-2-12(8-14(13)18)9-17-4-6-19-7-5-17;16-12(15-3-5-17-6-4-15)9-1-2-10-11(7-9)14-8-13-10;1-2-11-12(14-9-13-11)7-10(1)8-15-3-5-16-6-4-15;11-8(12)5-1-2-6-7(3-5)10-4-9-6;1-6(2)5-7(3)4;5-3-1-2-4(6)7-3;1-2-4-5-3-1;2-1-3;;;/h3-4,9,11H,5-8,10,12H2,1-2H3;2-3,8,11,15H,4-7,9-10H2,1H3;1-2,7-8H,3-6H2,(H,13,14);1-2,7,9H,3-6,8H2,(H,13,14);1-4H,(H,9,10)(H,11,12);5H2,1-4H3;1-2H2;1-4H2;1H2;;;/q;;;;;;;;;;+1;-1
InChIKeyVNJOFDYVLNHQAN-UHFFFAOYSA-N
XLogP5.00
TPSA300.28 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001539.61
LogP ≤ 55.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159623505?
The IUPAC name of CID 159623505 (CID 159623505) is not available.
What is the SMILES notation for CID 159623505?
The canonical SMILES for CID 159623505 is C1CCOC1.CN(C)CN(C)C.CN(C)Cn1cnc2cc(CN3CCOCC3)ccc21.CNCn1cnc2ccc(CN3CCOCC3)cc21.ClCCl.O=C(O)c1ccc2nc[nH]c2c1.O=C(c1ccc2nc[nH]c2c1)N1CCOCC1.O=C1CCC(=O)O1.[Al].[H-].[Li+].c1nc2ccc(CN3CCOCC3)cc2[nH]1.
What is the InChIKey of CID 159623505?
The InChIKey is VNJOFDYVLNHQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O.C14H20N4O.C12H13N3O2.C12H15N3O.C8H6N2O2.C5H14N2.C4H4O3.C4H8O.CH2Cl2.Al.Li.H/c1-17(2)12-19-11-16-14-9-13(3-4-15(14)19)10-18-5-7-20-8-6-18;1-15-10-18-11-16-13-3-2-12(8-14(13)18)9-17-4-6-19-7-5-17;16-12(15-3-5-17-6-4-15)9-1-2-10-11(7-9)14-8-13-10;1-2-11-12(14-9-13-11)7-10(1)8-15-3-5-16-6-4-15;11-8(12)5-1-2-6-7(3-5)10-4-9-6;1-6(2)5-7(3)4;5-3-1-2-4(6)7-3;1-2-4-5-3-1;2-1-3;;;/h3-4,9,11H,5-8,10,12H2,1-2H3;2-3,8,11,15H,4-7,9-10H2,1H3;1-2,7-8H,3-6H2,(H,13,14);1-2,7,9H,3-6,8H2,(H,13,14);1-4H,(H,9,10)(H,11,12);5H2,1-4H3;1-2H2;1-4H2;1H2;;;/q;;;;;;;;;;+1;-1.
What are the key properties of CID 159623505?
CID 159623505 has a molecular weight of 1539.61 g/mol, XLogP of 5.00, 14 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159623505 is sourced from PubChem (CID 159623505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).