7-amino-2-methylhept-1-en-3-one;[2-(bromomethyl)phenyl]boronic acid;[2-[[4-(8-methyl-7-oxonon-8-enoyl)pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;8-methyl-1-pyridin-4-ylnon-8-ene-1,7-dione;phosphanide;pyridine-4-carboxylic acid;bromide

C58H76B2Br2N4O11P- — CID 158871251

IUPAC7-amino-2-methylhept-1-en-3-one;[2-(bromomethyl)phenyl]boronic acid;[2-[[4-(8-methyl-7-oxonon-8-enoyl)pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;8-methyl-1-pyridin-4-ylnon-8-ene-1,7-dione;phosphanide;pyridine-4-carboxylic acid;bromide
SMILESC=C(C)C(=O)CCCCCC(=O)c1cc[n+](Cc2ccccc2B(O)O)cc1.C=C(C)C(=O)CCCCCC(=O)c1ccncc1.C=C(C)C(=O)CCCCN.O=C(O)c1ccncc1.OB(O)c1ccccc1CBr.[Br-].[PH2-]
InChIInChI=1S/C22H27BNO4.C15H19NO2.C8H15NO.C7H8BBrO2.C6H5NO2.BrH.H2P/c1-17(2)21(25)10-4-3-5-11-22(26)18-12-14-24(15-13-18)16-19-8-6-7-9-20(19)23(27)28;1-12(2)14(17)6-4-3-5-7-15(18)13-8-10-16-11-9-13;1-7(2)8(10)5-3-4-6-9;9-5-6-3-1-2-4-7(6)8(10)11;8-6(9)5-1-3-7-4-2-5;;/h6-9,12-15,27-28H,1,3-5,10-11,16H2,2H3;8-11H,1,3-7H2,2H3;1,3-6,9H2,2H3;1-4,10-11H,5H2;1-4H,(H,8,9);1H;1H2/q+1;;;;;;-1/p-1
InChIKeyZMSMTRGSAOYGQC-UHFFFAOYSA-M
MW1217.67 g/mol
LogP4.97
Rot. Bonds27

About 7-amino-2-methylhept-1-en-3-one;[2-(bromomethyl)phenyl]boronic acid;[2-[[4-(8-methyl-7-oxonon-8-enoyl)pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;8-methyl-1-pyridin-4-ylnon-8-ene-1,7-dione;phosphanide;pyridine-4-carboxylic acid;bromide

7-amino-2-methylhept-1-en-3-one;[2-(bromomethyl)phenyl]boronic acid;[2-[[4-(8-methyl-7-oxonon-8-enoyl)pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;8-methyl-1-pyridin-4-ylnon-8-ene-1,7-dione;phosphanide;pyridine-4-carboxylic acid;bromide (PubChem CID 158871251) has the molecular formula C58H76B2Br2N4O11P- and a molecular weight of 1217.67 g/mol. Its IUPAC name is 7-amino-2-methylhept-1-en-3-one;[2-(bromomethyl)phenyl]boronic acid;[2-[[4-(8-methyl-7-oxonon-8-enoyl)pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;8-methyl-1-pyridin-4-ylnon-8-ene-1,7-dione;phosphanide;pyridine-4-carboxylic acid;bromide.

Molecular Properties

Compound Name7-amino-2-methylhept-1-en-3-one;[2-(bromomethyl)phenyl]boronic acid;[2-[[4-(8-methyl-7-oxonon-8-enoyl)pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;8-methyl-1-pyridin-4-ylnon-8-ene-1,7-dione;phosphanide;pyridine-4-carboxylic acid;bromide
PubChem CID158871251
Molecular FormulaC58H76B2Br2N4O11P-
Molecular Weight1217.67 g/mol
Exact Mass1215.38
IUPAC Name7-amino-2-methylhept-1-en-3-one;[2-(bromomethyl)phenyl]boronic acid;[2-[[4-(8-methyl-7-oxonon-8-enoyl)pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;8-methyl-1-pyridin-4-ylnon-8-ene-1,7-dione;phosphanide;pyridine-4-carboxylic acid;bromide
SMILESC=C(C)C(=O)CCCCCC(=O)c1cc[n+](Cc2ccccc2B(O)O)cc1.C=C(C)C(=O)CCCCCC(=O)c1ccncc1.C=C(C)C(=O)CCCCN.O=C(O)c1ccncc1.OB(O)c1ccccc1CBr.[Br-].[PH2-]
InChIInChI=1S/C22H27BNO4.C15H19NO2.C8H15NO.C7H8BBrO2.C6H5NO2.BrH.H2P/c1-17(2)21(25)10-4-3-5-11-22(26)18-12-14-24(15-13-18)16-19-8-6-7-9-20(19)23(27)28;1-12(2)14(17)6-4-3-5-7-15(18)13-8-10-16-11-9-13;1-7(2)8(10)5-3-4-6-9;9-5-6-3-1-2-4-7(6)8(10)11;8-6(9)5-1-3-7-4-2-5;;/h6-9,12-15,27-28H,1,3-5,10-11,16H2,2H3;8-11H,1,3-7H2,2H3;1,3-6,9H2,2H3;1-4,10-11H,5H2;1-4H,(H,8,9);1H;1H2/q+1;;;;;;-1/p-1
InChIKeyZMSMTRGSAOYGQC-UHFFFAOYSA-M
XLogP4.97
TPSA259.25 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001217.67
LogP ≤ 54.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 7-amino-2-methylhept-1-en-3-one;[2-(bromomethyl)phenyl]boronic acid;[2-[[4-(8-methyl-7-oxonon-8-enoyl)pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;8-methyl-1-pyridin-4-ylnon-8-ene-1,7-dione;phosphanide;pyridine-4-carboxylic acid;bromide with MolForge

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Related Compounds

7-Amino-2-methylhept-1-en-3-one;[2-(bromomethyl)phenyl]boronic acid;[2-[[4-(8-methyl-7-methylidenenon-8-enoyl)pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;8-methyl-1-pyridin-4-ylnon-8-ene-1,7-dione;phosphanide;pyridine-4-carboxylic acid;bromide
CID 157903865
N-(3-aminopropyl)-2-methylprop-2-enamide;[2-(bromomethyl)phenyl]boronic acid;[2-[[4-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;N-[3-(2-methylprop-2-enoylamino)propyl]pyridine-4-carboxamide;phosphanide;pyridine-4-carboxylic acid;bromide
CID 157927284
7-amino-2-methylhept-1-en-3-one;2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;[2-[[4-[[1-[[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-13-methyl-6,12-dioxotetradec-13-en-5-yl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;tert-butyl N-[13-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6,12-dioxotetradec-13-en-5-yl]carbamate;10,14-diamino-2-methyltetradec-1-ene-3,9-dione;methanol;N-[13-methyl-6,12-dioxo-5-(pyridine-4-carbonylamino)tetradec-13-enyl]pyridine-4-carboxamide;phosphorus(2-) monohydride;pyridine-4-carboxylic acid;dibromide;hydrochloride
CID 158277420
Carbanylium;bis(1-(1-methylpyridin-1-ium-4-yl)-3-phenylpropan-1-one);phenylmethanamine;3-phenyl-1-pyridin-4-ylpropan-1-one;pyridine-4-carboxylic acid;diiodide;hydrate;hydroiodide
CID 161385409

Frequently Asked Questions

What is the IUPAC name of 7-amino-2-methylhept-1-en-3-one;[2-(bromomethyl)phenyl]boronic acid;[2-[[4-(8-methyl-7-oxonon-8-enoyl)pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;8-methyl-1-pyridin-4-ylnon-8-ene-1,7-dione;phosphanide;pyridine-4-carboxylic acid;bromide?
The IUPAC name of 7-amino-2-methylhept-1-en-3-one;[2-(bromomethyl)phenyl]boronic acid;[2-[[4-(8-methyl-7-oxonon-8-enoyl)pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;8-methyl-1-pyridin-4-ylnon-8-ene-1,7-dione;phosphanide;pyridine-4-carboxylic acid;bromide (CID 158871251) is 7-amino-2-methylhept-1-en-3-one;[2-(bromomethyl)phenyl]boronic acid;[2-[[4-(8-methyl-7-oxonon-8-enoyl)pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;8-methyl-1-pyridin-4-ylnon-8-ene-1,7-dione;phosphanide;pyridine-4-carboxylic acid;bromide.
What is the SMILES notation for 7-amino-2-methylhept-1-en-3-one;[2-(bromomethyl)phenyl]boronic acid;[2-[[4-(8-methyl-7-oxonon-8-enoyl)pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;8-methyl-1-pyridin-4-ylnon-8-ene-1,7-dione;phosphanide;pyridine-4-carboxylic acid;bromide?
The canonical SMILES for 7-amino-2-methylhept-1-en-3-one;[2-(bromomethyl)phenyl]boronic acid;[2-[[4-(8-methyl-7-oxonon-8-enoyl)pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;8-methyl-1-pyridin-4-ylnon-8-ene-1,7-dione;phosphanide;pyridine-4-carboxylic acid;bromide is C=C(C)C(=O)CCCCCC(=O)c1cc[n+](Cc2ccccc2B(O)O)cc1.C=C(C)C(=O)CCCCCC(=O)c1ccncc1.C=C(C)C(=O)CCCCN.O=C(O)c1ccncc1.OB(O)c1ccccc1CBr.[Br-].[PH2-].
What is the InChIKey of 7-amino-2-methylhept-1-en-3-one;[2-(bromomethyl)phenyl]boronic acid;[2-[[4-(8-methyl-7-oxonon-8-enoyl)pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;8-methyl-1-pyridin-4-ylnon-8-ene-1,7-dione;phosphanide;pyridine-4-carboxylic acid;bromide?
The InChIKey is ZMSMTRGSAOYGQC-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H27BNO4.C15H19NO2.C8H15NO.C7H8BBrO2.C6H5NO2.BrH.H2P/c1-17(2)21(25)10-4-3-5-11-22(26)18-12-14-24(15-13-18)16-19-8-6-7-9-20(19)23(27)28;1-12(2)14(17)6-4-3-5-7-15(18)13-8-10-16-11-9-13;1-7(2)8(10)5-3-4-6-9;9-5-6-3-1-2-4-7(6)8(10)11;8-6(9)5-1-3-7-4-2-5;;/h6-9,12-15,27-28H,1,3-5,10-11,16H2,2H3;8-11H,1,3-7H2,2H3;1,3-6,9H2,2H3;1-4,10-11H,5H2;1-4H,(H,8,9);1H;1H2/q+1;;;;;;-1/p-1.
What are the key properties of 7-amino-2-methylhept-1-en-3-one;[2-(bromomethyl)phenyl]boronic acid;[2-[[4-(8-methyl-7-oxonon-8-enoyl)pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;8-methyl-1-pyridin-4-ylnon-8-ene-1,7-dione;phosphanide;pyridine-4-carboxylic acid;bromide?
7-amino-2-methylhept-1-en-3-one;[2-(bromomethyl)phenyl]boronic acid;[2-[[4-(8-methyl-7-oxonon-8-enoyl)pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;8-methyl-1-pyridin-4-ylnon-8-ene-1,7-dione;phosphanide;pyridine-4-carboxylic acid;bromide has a molecular weight of 1217.67 g/mol, XLogP of 4.97, 27 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-methylhept-1-en-3-one;[2-(bromomethyl)phenyl]boronic acid;[2-[[4-(8-methyl-7-oxonon-8-enoyl)pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;8-methyl-1-pyridin-4-ylnon-8-ene-1,7-dione;phosphanide;pyridine-4-carboxylic acid;bromide is sourced from PubChem (CID 158871251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).