CID 158911732

C32H47BCl3Cs2N5NaO7S3 — CID 158911732

IUPAC—
SMILESCC(C)(C)[S@@](N)=O.CC(C)(C)[S@](=O)CCc1cc(Cl)ccn1.CC(C)(C)[S@](=O)N=Cc1cc(Cl)ccn1.O=CO[O-].O=Cc1cc(Cl)ccn1.[B].[Cs+].[Cs+].[H-].[H-].[Na+]
InChIInChI=1S/C11H16ClNOS.C10H13ClN2OS.C6H4ClNO.C4H11NOS.CH2O3.B.2Cs.Na.2H/c1-11(2,3)15(14)7-5-10-8-9(12)4-6-13-10;1-10(2,3)15(14)13-7-9-6-8(11)4-5-12-9;7-5-1-2-8-6(3-5)4-9;1-4(2,3)7(5)6;2-1-4-3;;;;;;/h4,6,8H,5,7H2,1-3H3;4-7H,1-3H3;1-4H;5H2,1-3H3;1,3H;;;;;;/q;;;;;;3*+1;2*-1/p-1/t2*15-;;7-;;;;;;;/m10.0......./s1
InChIKeyAUBVHSMDRFIHQK-YIPHMQLXSA-M
MW1115.93 g/mol
LogP-3.31
Rot. Bonds7

About CID 158911732

CID 158911732 (PubChem CID 158911732) has the molecular formula C32H47BCl3Cs2N5NaO7S3 and a molecular weight of 1115.93 g/mol.

Molecular Properties

Compound NameCID 158911732
PubChem CID158911732
Molecular FormulaC32H47BCl3Cs2N5NaO7S3
Molecular Weight1115.93 g/mol
Exact Mass1113.98
IUPAC Name—
SMILESCC(C)(C)[S@@](N)=O.CC(C)(C)[S@](=O)CCc1cc(Cl)ccn1.CC(C)(C)[S@](=O)N=Cc1cc(Cl)ccn1.O=CO[O-].O=Cc1cc(Cl)ccn1.[B].[Cs+].[Cs+].[H-].[H-].[Na+]
InChIInChI=1S/C11H16ClNOS.C10H13ClN2OS.C6H4ClNO.C4H11NOS.CH2O3.B.2Cs.Na.2H/c1-11(2,3)15(14)7-5-10-8-9(12)4-6-13-10;1-10(2,3)15(14)13-7-9-6-8(11)4-5-12-9;7-5-1-2-8-6(3-5)4-9;1-4(2,3)7(5)6;2-1-4-3;;;;;;/h4,6,8H,5,7H2,1-3H3;4-7H,1-3H3;1-4H;5H2,1-3H3;1,3H;;;;;;/q;;;;;;3*+1;2*-1/p-1/t2*15-;;7-;;;;;;;/m10.0......./s1
InChIKeyAUBVHSMDRFIHQK-YIPHMQLXSA-M
XLogP-3.31
TPSA194.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001115.93
LogP ≤ 5-3.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158911732?
The IUPAC name of CID 158911732 (CID 158911732) is not available.
What is the SMILES notation for CID 158911732?
The canonical SMILES for CID 158911732 is CC(C)(C)[S@@](N)=O.CC(C)(C)[S@](=O)CCc1cc(Cl)ccn1.CC(C)(C)[S@](=O)N=Cc1cc(Cl)ccn1.O=CO[O-].O=Cc1cc(Cl)ccn1.[B].[Cs+].[Cs+].[H-].[H-].[Na+].
What is the InChIKey of CID 158911732?
The InChIKey is AUBVHSMDRFIHQK-YIPHMQLXSA-M. The full InChI is InChI=1S/C11H16ClNOS.C10H13ClN2OS.C6H4ClNO.C4H11NOS.CH2O3.B.2Cs.Na.2H/c1-11(2,3)15(14)7-5-10-8-9(12)4-6-13-10;1-10(2,3)15(14)13-7-9-6-8(11)4-5-12-9;7-5-1-2-8-6(3-5)4-9;1-4(2,3)7(5)6;2-1-4-3;;;;;;/h4,6,8H,5,7H2,1-3H3;4-7H,1-3H3;1-4H;5H2,1-3H3;1,3H;;;;;;/q;;;;;;3*+1;2*-1/p-1/t2*15-;;7-;;;;;;;/m10.0......./s1.
What are the key properties of CID 158911732?
CID 158911732 has a molecular weight of 1115.93 g/mol, XLogP of -3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158911732 is sourced from PubChem (CID 158911732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).