CID 158903897

C42H61BBr4ClK2N6NaO6V- — CID 158903897

IUPAC—
SMILESCO.C[C@@H]1CCC[C@H](C)N1.C[C@@H]1CCC[C@H](C)N1Cc1cncc(Br)c1.ClCc1cncc(Br)c1.O=CO[O-].O=Cc1cncc(Br)c1.OCc1cncc(Br)c1.[B].[CH2-]C.[H-].[H-].[K+].[K+].[Na+].[V]
InChIInChI=1S/C13H19BrN2.C7H15N.C6H5BrClN.C6H6BrNO.C6H4BrNO.C2H5.CH2O3.CH4O.B.2K.Na.V.2H/c1-10-4-3-5-11(2)16(10)9-12-6-13(14)8-15-7-12;1-6-4-3-5-7(2)8-6;7-6-1-5(2-8)3-9-4-6;2*7-6-1-5(4-9)2-8-3-6;1-2;2-1-4-3;1-2;;;;;;;/h6-8,10-11H,3-5,9H2,1-2H3;6-8H,3-5H2,1-2H3;1,3-4H,2H2;1-3,9H,4H2;1-4H;1H2,2H3;1,3H;2H,1H3;;;;;;;/q;;;;;-1;;;;3*+1;;2*-1/p-1/t10-,11+;6-,7+;;;;;;;;;;;;;
InChIKeyMOGKMMFRAKTBGK-ZOXFSOOXSA-M
MW1264.00 g/mol
LogP0.46
Rot. Bonds6

About CID 158903897

CID 158903897 (PubChem CID 158903897) has the molecular formula C42H61BBr4ClK2N6NaO6V- and a molecular weight of 1264.00 g/mol.

Molecular Properties

Compound NameCID 158903897
PubChem CID158903897
Molecular FormulaC42H61BBr4ClK2N6NaO6V-
Molecular Weight1264.00 g/mol
Exact Mass1258.98
IUPAC Name—
SMILESCO.C[C@@H]1CCC[C@H](C)N1.C[C@@H]1CCC[C@H](C)N1Cc1cncc(Br)c1.ClCc1cncc(Br)c1.O=CO[O-].O=Cc1cncc(Br)c1.OCc1cncc(Br)c1.[B].[CH2-]C.[H-].[H-].[K+].[K+].[Na+].[V]
InChIInChI=1S/C13H19BrN2.C7H15N.C6H5BrClN.C6H6BrNO.C6H4BrNO.C2H5.CH2O3.CH4O.B.2K.Na.V.2H/c1-10-4-3-5-11(2)16(10)9-12-6-13(14)8-15-7-12;1-6-4-3-5-7(2)8-6;7-6-1-5(2-8)3-9-4-6;2*7-6-1-5(4-9)2-8-3-6;1-2;2-1-4-3;1-2;;;;;;;/h6-8,10-11H,3-5,9H2,1-2H3;6-8H,3-5H2,1-2H3;1,3-4H,2H2;1-3,9H,4H2;1-4H;1H2,2H3;1,3H;2H,1H3;;;;;;;/q;;;;;-1;;;;3*+1;;2*-1/p-1/t10-,11+;6-,7+;;;;;;;;;;;;;
InChIKeyMOGKMMFRAKTBGK-ZOXFSOOXSA-M
XLogP0.46
TPSA173.72 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001264.00
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 158903897?
The IUPAC name of CID 158903897 (CID 158903897) is not available.
What is the SMILES notation for CID 158903897?
The canonical SMILES for CID 158903897 is CO.C[C@@H]1CCC[C@H](C)N1.C[C@@H]1CCC[C@H](C)N1Cc1cncc(Br)c1.ClCc1cncc(Br)c1.O=CO[O-].O=Cc1cncc(Br)c1.OCc1cncc(Br)c1.[B].[CH2-]C.[H-].[H-].[K+].[K+].[Na+].[V].
What is the InChIKey of CID 158903897?
The InChIKey is MOGKMMFRAKTBGK-ZOXFSOOXSA-M. The full InChI is InChI=1S/C13H19BrN2.C7H15N.C6H5BrClN.C6H6BrNO.C6H4BrNO.C2H5.CH2O3.CH4O.B.2K.Na.V.2H/c1-10-4-3-5-11(2)16(10)9-12-6-13(14)8-15-7-12;1-6-4-3-5-7(2)8-6;7-6-1-5(2-8)3-9-4-6;2*7-6-1-5(4-9)2-8-3-6;1-2;2-1-4-3;1-2;;;;;;;/h6-8,10-11H,3-5,9H2,1-2H3;6-8H,3-5H2,1-2H3;1,3-4H,2H2;1-3,9H,4H2;1-4H;1H2,2H3;1,3H;2H,1H3;;;;;;;/q;;;;;-1;;;;3*+1;;2*-1/p-1/t10-,11+;6-,7+;;;;;;;;;;;;;.
What are the key properties of CID 158903897?
CID 158903897 has a molecular weight of 1264.00 g/mol, XLogP of 0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158903897 is sourced from PubChem (CID 158903897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).