CID 158531875

C40H67BCl4N3O12 — CID 158531875

IUPAC—
SMILESC.CCO.CCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC1=O.CCOC(=O)C1CCN(Cc2ccccc2)CC1=O.CCOC(=O)C1CCNCC1=O.Cl.Cl.ClCCl.[B]
InChIInChI=1S/C15H19NO3.C13H21NO5.C8H13NO3.C2H6O.CH2Cl2.CH4.B.2ClH/c1-2-19-15(18)13-8-9-16(11-14(13)17)10-12-6-4-3-5-7-12;1-5-18-11(16)9-6-7-14(8-10(9)15)12(17)19-13(2,3)4;1-2-12-8(11)6-3-4-9-5-7(6)10;1-2-3;2-1-3;;;;/h3-7,13H,2,8-11H2,1H3;9H,5-8H2,1-4H3;6,9H,2-5H2,1H3;3H,2H2,1H3;1H2;1H4;;2*1H
InChIKeyUZYWTNVXFBJRAX-UHFFFAOYSA-N
MW934.61 g/mol
LogP5.26
Rot. Bonds8

About CID 158531875

CID 158531875 (PubChem CID 158531875) has the molecular formula C40H67BCl4N3O12 and a molecular weight of 934.61 g/mol.

Molecular Properties

Compound NameCID 158531875
PubChem CID158531875
Molecular FormulaC40H67BCl4N3O12
Molecular Weight934.61 g/mol
Exact Mass932.36
IUPAC Name—
SMILESC.CCO.CCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC1=O.CCOC(=O)C1CCN(Cc2ccccc2)CC1=O.CCOC(=O)C1CCNCC1=O.Cl.Cl.ClCCl.[B]
InChIInChI=1S/C15H19NO3.C13H21NO5.C8H13NO3.C2H6O.CH2Cl2.CH4.B.2ClH/c1-2-19-15(18)13-8-9-16(11-14(13)17)10-12-6-4-3-5-7-12;1-5-18-11(16)9-6-7-14(8-10(9)15)12(17)19-13(2,3)4;1-2-12-8(11)6-3-4-9-5-7(6)10;1-2-3;2-1-3;;;;/h3-7,13H,2,8-11H2,1H3;9H,5-8H2,1-4H3;6,9H,2-5H2,1H3;3H,2H2,1H3;1H2;1H4;;2*1H
InChIKeyUZYWTNVXFBJRAX-UHFFFAOYSA-N
XLogP5.26
TPSA195.15 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.61
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
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3-benzyl-3,9-diazaspiro[5.5]undecane;tert-butyl 9-benzyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of CID 158531875?
The IUPAC name of CID 158531875 (CID 158531875) is not available.
What is the SMILES notation for CID 158531875?
The canonical SMILES for CID 158531875 is C.CCO.CCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC1=O.CCOC(=O)C1CCN(Cc2ccccc2)CC1=O.CCOC(=O)C1CCNCC1=O.Cl.Cl.ClCCl.[B].
What is the InChIKey of CID 158531875?
The InChIKey is UZYWTNVXFBJRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3.C13H21NO5.C8H13NO3.C2H6O.CH2Cl2.CH4.B.2ClH/c1-2-19-15(18)13-8-9-16(11-14(13)17)10-12-6-4-3-5-7-12;1-5-18-11(16)9-6-7-14(8-10(9)15)12(17)19-13(2,3)4;1-2-12-8(11)6-3-4-9-5-7(6)10;1-2-3;2-1-3;;;;/h3-7,13H,2,8-11H2,1H3;9H,5-8H2,1-4H3;6,9H,2-5H2,1H3;3H,2H2,1H3;1H2;1H4;;2*1H.
What are the key properties of CID 158531875?
CID 158531875 has a molecular weight of 934.61 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158531875 is sourced from PubChem (CID 158531875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).