CID 160956239

C80H106AlCl3F6LiN28O8+2 — CID 160956239

IUPAC—
SMILESC.CN1CCCC1.C[N+]1(c2nc(N)nc3nc[nH]c23)CCCC1.C[N+]1(c2nc(N)nc3nc[nH]c23)CCCC1.Cl.Cl.NCc1ccc(C(=O)O)cc1.NCc1ccc(CO)cc1.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.Nc1nc(Cl)c2[nH]cnc2n1.O=C(NCc1ccc(CO)cc1)C(F)(F)F.O=C(NCc1ccc(CO)cc1)C(F)(F)F.[Al].[H-].[Li+]
InChIInChI=1S/C13H14N6O.2C10H10F3NO2.2C10H15N6.C8H9NO2.C8H11NO.C5H4ClN5.C5H11N.CH4.Al.2ClH.Li.H/c14-5-8-1-3-9(4-2-8)6-20-12-10-11(17-7-16-10)18-13(15)19-12;2*11-10(12,13)9(16)14-5-7-1-3-8(6-15)4-2-7;2*1-16(4-2-3-5-16)9-7-8(13-6-12-7)14-10(11)15-9;9-5-6-1-3-7(4-2-6)8(10)11;9-5-7-1-3-8(6-10)4-2-7;6-3-2-4(9-1-8-2)11-5(7)10-3;1-6-4-2-3-5-6;;;;;;/h1-4,7H,5-6,14H2,(H3,15,16,17,18,19);2*1-4,15H,5-6H2,(H,14,16);2*6H,2-5H2,1H3,(H3,11,12,13,14,15);1-4H,5,9H2,(H,10,11);1-4,10H,5-6,9H2;1H,(H3,7,8,9,10,11);2-5H2,1H3;1H4;;2*1H;;/q;;;2*+1;;;;;;;;;+1;-1
InChIKeyVMYRSFVDPCBTAA-UHFFFAOYSA-N
MW1842.19 g/mol
LogP6.02
Rot. Bonds16

About CID 160956239

CID 160956239 (PubChem CID 160956239) has the molecular formula C80H106AlCl3F6LiN28O8+2 and a molecular weight of 1842.19 g/mol.

Molecular Properties

Compound NameCID 160956239
PubChem CID160956239
Molecular FormulaC80H106AlCl3F6LiN28O8+2
Molecular Weight1842.19 g/mol
Exact Mass1839.77
IUPAC Name—
SMILESC.CN1CCCC1.C[N+]1(c2nc(N)nc3nc[nH]c23)CCCC1.C[N+]1(c2nc(N)nc3nc[nH]c23)CCCC1.Cl.Cl.NCc1ccc(C(=O)O)cc1.NCc1ccc(CO)cc1.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.Nc1nc(Cl)c2[nH]cnc2n1.O=C(NCc1ccc(CO)cc1)C(F)(F)F.O=C(NCc1ccc(CO)cc1)C(F)(F)F.[Al].[H-].[Li+]
InChIInChI=1S/C13H14N6O.2C10H10F3NO2.2C10H15N6.C8H9NO2.C8H11NO.C5H4ClN5.C5H11N.CH4.Al.2ClH.Li.H/c14-5-8-1-3-9(4-2-8)6-20-12-10-11(17-7-16-10)18-13(15)19-12;2*11-10(12,13)9(16)14-5-7-1-3-8(6-15)4-2-7;2*1-16(4-2-3-5-16)9-7-8(13-6-12-7)14-10(11)15-9;9-5-6-1-3-7(4-2-6)8(10)11;9-5-7-1-3-8(6-10)4-2-7;6-3-2-4(9-1-8-2)11-5(7)10-3;1-6-4-2-3-5-6;;;;;;/h1-4,7H,5-6,14H2,(H3,15,16,17,18,19);2*1-4,15H,5-6H2,(H,14,16);2*6H,2-5H2,1H3,(H3,11,12,13,14,15);1-4H,5,9H2,(H,10,11);1-4,10H,5-6,9H2;1H,(H3,7,8,9,10,11);2-5H2,1H3;1H4;;2*1H;;/q;;;2*+1;;;;;;;;;+1;-1
InChIKeyVMYRSFVDPCBTAA-UHFFFAOYSA-N
XLogP6.02
TPSA568.64 Ų
H-Bond Donors17
H-Bond Acceptors27
Rotatable Bonds16
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001842.19
LogP ≤ 56.02
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160956239?
The IUPAC name of CID 160956239 (CID 160956239) is not available.
What is the SMILES notation for CID 160956239?
The canonical SMILES for CID 160956239 is C.CN1CCCC1.C[N+]1(c2nc(N)nc3nc[nH]c23)CCCC1.C[N+]1(c2nc(N)nc3nc[nH]c23)CCCC1.Cl.Cl.NCc1ccc(C(=O)O)cc1.NCc1ccc(CO)cc1.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.Nc1nc(Cl)c2[nH]cnc2n1.O=C(NCc1ccc(CO)cc1)C(F)(F)F.O=C(NCc1ccc(CO)cc1)C(F)(F)F.[Al].[H-].[Li+].
What is the InChIKey of CID 160956239?
The InChIKey is VMYRSFVDPCBTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O.2C10H10F3NO2.2C10H15N6.C8H9NO2.C8H11NO.C5H4ClN5.C5H11N.CH4.Al.2ClH.Li.H/c14-5-8-1-3-9(4-2-8)6-20-12-10-11(17-7-16-10)18-13(15)19-12;2*11-10(12,13)9(16)14-5-7-1-3-8(6-15)4-2-7;2*1-16(4-2-3-5-16)9-7-8(13-6-12-7)14-10(11)15-9;9-5-6-1-3-7(4-2-6)8(10)11;9-5-7-1-3-8(6-10)4-2-7;6-3-2-4(9-1-8-2)11-5(7)10-3;1-6-4-2-3-5-6;;;;;;/h1-4,7H,5-6,14H2,(H3,15,16,17,18,19);2*1-4,15H,5-6H2,(H,14,16);2*6H,2-5H2,1H3,(H3,11,12,13,14,15);1-4H,5,9H2,(H,10,11);1-4,10H,5-6,9H2;1H,(H3,7,8,9,10,11);2-5H2,1H3;1H4;;2*1H;;/q;;;2*+1;;;;;;;;;+1;-1.
What are the key properties of CID 160956239?
CID 160956239 has a molecular weight of 1842.19 g/mol, XLogP of 6.02, 16 rotatable bonds, 17 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160956239 is sourced from PubChem (CID 160956239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).