CID 159156116

C31H60B2IN2O10- — CID 159156116

IUPAC—
SMILESC.C.CCC[C@@H]1C(=O)N2[C@H](C(C)(C)C)OC[C@@]2(C(=O)OC)[C@]1(C)O.CCC[C@@H]1C(=O)N[C@](CO)(C(=O)OC)[C@]1(C)O.[B]C.[B][I-]C
InChIInChI=1S/C16H27NO5.C11H19NO5.CH3BI.CH3B.2CH4/c1-7-8-10-11(18)17-12(14(2,3)4)22-9-16(17,13(19)21-6)15(10,5)20;1-4-5-7-8(14)12-11(6-13,9(15)17-3)10(7,2)16;1-3-2;1-2;;/h10,12,20H,7-9H2,1-6H3;7,13,16H,4-6H2,1-3H3,(H,12,14);1H3;1H3;2*1H4/q;;-1;;;/t10-,12+,15-,16-;7-,10-,11-;;;;/m11..../s1
InChIKeyMXMIFMBNXVJTIO-DKMSRQRQSA-N
MW769.35 g/mol
LogP-1.24
Rot. Bonds7

About CID 159156116

CID 159156116 (PubChem CID 159156116) has the molecular formula C31H60B2IN2O10- and a molecular weight of 769.35 g/mol.

Molecular Properties

Compound NameCID 159156116
PubChem CID159156116
Molecular FormulaC31H60B2IN2O10-
Molecular Weight769.35 g/mol
Exact Mass769.35
IUPAC Name—
SMILESC.C.CCC[C@@H]1C(=O)N2[C@H](C(C)(C)C)OC[C@@]2(C(=O)OC)[C@]1(C)O.CCC[C@@H]1C(=O)N[C@](CO)(C(=O)OC)[C@]1(C)O.[B]C.[B][I-]C
InChIInChI=1S/C16H27NO5.C11H19NO5.CH3BI.CH3B.2CH4/c1-7-8-10-11(18)17-12(14(2,3)4)22-9-16(17,13(19)21-6)15(10,5)20;1-4-5-7-8(14)12-11(6-13,9(15)17-3)10(7,2)16;1-3-2;1-2;;/h10,12,20H,7-9H2,1-6H3;7,13,16H,4-6H2,1-3H3,(H,12,14);1H3;1H3;2*1H4/q;;-1;;;/t10-,12+,15-,16-;7-,10-,11-;;;;/m11..../s1
InChIKeyMXMIFMBNXVJTIO-DKMSRQRQSA-N
XLogP-1.24
TPSA171.93 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500769.35
LogP ≤ 5-1.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159156116?
The IUPAC name of CID 159156116 (CID 159156116) is not available.
What is the SMILES notation for CID 159156116?
The canonical SMILES for CID 159156116 is C.C.CCC[C@@H]1C(=O)N2[C@H](C(C)(C)C)OC[C@@]2(C(=O)OC)[C@]1(C)O.CCC[C@@H]1C(=O)N[C@](CO)(C(=O)OC)[C@]1(C)O.[B]C.[B][I-]C.
What is the InChIKey of CID 159156116?
The InChIKey is MXMIFMBNXVJTIO-DKMSRQRQSA-N. The full InChI is InChI=1S/C16H27NO5.C11H19NO5.CH3BI.CH3B.2CH4/c1-7-8-10-11(18)17-12(14(2,3)4)22-9-16(17,13(19)21-6)15(10,5)20;1-4-5-7-8(14)12-11(6-13,9(15)17-3)10(7,2)16;1-3-2;1-2;;/h10,12,20H,7-9H2,1-6H3;7,13,16H,4-6H2,1-3H3,(H,12,14);1H3;1H3;2*1H4/q;;-1;;;/t10-,12+,15-,16-;7-,10-,11-;;;;/m11..../s1.
What are the key properties of CID 159156116?
CID 159156116 has a molecular weight of 769.35 g/mol, XLogP of -1.24, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159156116 is sourced from PubChem (CID 159156116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).