CID 159264512

C40H77BClN4O10S — CID 159264512

IUPAC—
SMILESCCOC(=O)C/C(=N/c1ccccc1SC)OCC.CCOC(=[NH2+])CC(=O)OCC.CCOc1cc(=O)c2cccc(OC)c2[nH]1.COc1ccccc1N.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[B].[Cl-].[H][2H].[H][2H].[H][2H].[H][2H]
InChIInChI=1S/C14H19NO3S.C12H13NO3.C7H13NO3.C7H9NO.B.ClH.11H2/c1-4-17-13(10-14(16)18-5-2)15-11-8-6-7-9-12(11)19-3;1-3-16-11-7-9(14)8-5-4-6-10(15-2)12(8)13-11;1-3-10-6(8)5-7(9)11-4-2;1-9-7-5-3-2-4-6(7)8;;;;;;;;;;;;;/h6-9H,4-5,10H2,1-3H3;4-7H,3H2,1-2H3,(H,13,14);8H,3-5H2,1-2H3;2-5H,8H2,1H3;;12*1H/b15-13-;;;;;;;;;;;;;;;;/i;;;;;;7*1+1D;4*1+1
InChIKeyRVIMDKZTYJOSIY-HKXRVYOXSA-N
MW870.52 g/mol
LogP5.10
Rot. Bonds14

About CID 159264512

CID 159264512 (PubChem CID 159264512) has the molecular formula C40H77BClN4O10S and a molecular weight of 870.52 g/mol.

Molecular Properties

Compound NameCID 159264512
PubChem CID159264512
Molecular FormulaC40H77BClN4O10S
Molecular Weight870.52 g/mol
Exact Mass869.63
IUPAC Name—
SMILESCCOC(=O)C/C(=N/c1ccccc1SC)OCC.CCOC(=[NH2+])CC(=O)OCC.CCOc1cc(=O)c2cccc(OC)c2[nH]1.COc1ccccc1N.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[B].[Cl-].[H][2H].[H][2H].[H][2H].[H][2H]
InChIInChI=1S/C14H19NO3S.C12H13NO3.C7H13NO3.C7H9NO.B.ClH.11H2/c1-4-17-13(10-14(16)18-5-2)15-11-8-6-7-9-12(11)19-3;1-3-16-11-7-9(14)8-5-4-6-10(15-2)12(8)13-11;1-3-10-6(8)5-7(9)11-4-2;1-9-7-5-3-2-4-6(7)8;;;;;;;;;;;;;/h6-9H,4-5,10H2,1-3H3;4-7H,3H2,1-2H3,(H,13,14);8H,3-5H2,1-2H3;2-5H,8H2,1H3;;12*1H/b15-13-;;;;;;;;;;;;;;;;/i;;;;;;7*1+1D;4*1+1
InChIKeyRVIMDKZTYJOSIY-HKXRVYOXSA-N
XLogP5.10
TPSA195.58 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.52
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethane;ethyl 3-ethoxy-3-(2-methylphenyl)iminopropanoate
CID 143167011
ethyl 3-cyclobutyloxy-3-(3-methoxy-2-methylphenyl)iminopropanoate
CID 58530232
2-amino-6-methoxy-N-(2-methylsulfanylphenyl)benzamide
CID 81420850
8-methoxy-2-propan-2-yl-1H-quinolin-4-one
CID 43667995
7-methoxy-2-methyl-1H-indole-3-carboxylic acid
CID 65335303
ethyl (3S)-3-(2-aminophenyl)sulfanyl-3-(3,4,5-trimethoxyphenyl)propanoate
CID 6976853
ethyl (3S)-3-amino-3-(2-fluoro-3-methoxyphenyl)propanoate
CID 171225305
2-amino-6-[(2-methylsulfanylphenoxy)methyl]benzoic acid
CID 104825491
2-(ethylamino)-1-(7-methoxy-2-methyl-1H-indol-3-yl)ethanone
CID 96675267
ethyl 7,7-bis(7-methoxy-1H-indol-3-yl)heptanoate
CID 66987125
2-tert-butyl-8-methoxy-1H-quinolin-4-one
CID 10799531
2,3-dihydroxybutanedioic acid;2-methoxyaniline
CID 175318404

Frequently Asked Questions

What is the IUPAC name of CID 159264512?
The IUPAC name of CID 159264512 (CID 159264512) is not available.
What is the SMILES notation for CID 159264512?
The canonical SMILES for CID 159264512 is CCOC(=O)C/C(=N/c1ccccc1SC)OCC.CCOC(=[NH2+])CC(=O)OCC.CCOc1cc(=O)c2cccc(OC)c2[nH]1.COc1ccccc1N.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[B].[Cl-].[H][2H].[H][2H].[H][2H].[H][2H].
What is the InChIKey of CID 159264512?
The InChIKey is RVIMDKZTYJOSIY-HKXRVYOXSA-N. The full InChI is InChI=1S/C14H19NO3S.C12H13NO3.C7H13NO3.C7H9NO.B.ClH.11H2/c1-4-17-13(10-14(16)18-5-2)15-11-8-6-7-9-12(11)19-3;1-3-16-11-7-9(14)8-5-4-6-10(15-2)12(8)13-11;1-3-10-6(8)5-7(9)11-4-2;1-9-7-5-3-2-4-6(7)8;;;;;;;;;;;;;/h6-9H,4-5,10H2,1-3H3;4-7H,3H2,1-2H3,(H,13,14);8H,3-5H2,1-2H3;2-5H,8H2,1H3;;12*1H/b15-13-;;;;;;;;;;;;;;;;/i;;;;;;7*1+1D;4*1+1.
What are the key properties of CID 159264512?
CID 159264512 has a molecular weight of 870.52 g/mol, XLogP of 5.10, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159264512 is sourced from PubChem (CID 159264512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).