9-[benzyl(8-oxononyl)amino]nonan-2-one;methane;methyl 8-bromooctanoate;phenylmethanamine

C42H71BrN2O4 — CID 158083209

IUPAC9-[benzyl(8-oxononyl)amino]nonan-2-one;methane;methyl 8-bromooctanoate;phenylmethanamine
SMILESC.CC(=O)CCCCCCCN(CCCCCCCC(C)=O)Cc1ccccc1.COC(=O)CCCCCCCBr.NCc1ccccc1
InChIInChI=1S/C25H41NO2.C9H17BrO2.C7H9N.CH4/c1-23(27)16-10-5-3-7-14-20-26(22-25-18-12-9-13-19-25)21-15-8-4-6-11-17-24(2)28;1-12-9(11)7-5-3-2-4-6-8-10;8-6-7-4-2-1-3-5-7;/h9,12-13,18-19H,3-8,10-11,14-17,20-22H2,1-2H3;2-8H2,1H3;1-5H,6,8H2;1H4
InChIKeyFNEXDXGBOJDMLD-UHFFFAOYSA-N
MW747.94 g/mol
LogP11.02
Rot. Bonds26

About 9-[benzyl(8-oxononyl)amino]nonan-2-one;methane;methyl 8-bromooctanoate;phenylmethanamine

9-[benzyl(8-oxononyl)amino]nonan-2-one;methane;methyl 8-bromooctanoate;phenylmethanamine (PubChem CID 158083209) has the molecular formula C42H71BrN2O4 and a molecular weight of 747.94 g/mol. Its IUPAC name is 9-[benzyl(8-oxononyl)amino]nonan-2-one;methane;methyl 8-bromooctanoate;phenylmethanamine.

Molecular Properties

Compound Name9-[benzyl(8-oxononyl)amino]nonan-2-one;methane;methyl 8-bromooctanoate;phenylmethanamine
PubChem CID158083209
Molecular FormulaC42H71BrN2O4
Molecular Weight747.94 g/mol
Exact Mass746.46
IUPAC Name9-[benzyl(8-oxononyl)amino]nonan-2-one;methane;methyl 8-bromooctanoate;phenylmethanamine
SMILESC.CC(=O)CCCCCCCN(CCCCCCCC(C)=O)Cc1ccccc1.COC(=O)CCCCCCCBr.NCc1ccccc1
InChIInChI=1S/C25H41NO2.C9H17BrO2.C7H9N.CH4/c1-23(27)16-10-5-3-7-14-20-26(22-25-18-12-9-13-19-25)21-15-8-4-6-11-17-24(2)28;1-12-9(11)7-5-3-2-4-6-8-10;8-6-7-4-2-1-3-5-7;/h9,12-13,18-19H,3-8,10-11,14-17,20-22H2,1-2H3;2-8H2,1H3;1-5H,6,8H2;1H4
InChIKeyFNEXDXGBOJDMLD-UHFFFAOYSA-N
XLogP11.02
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.94
LogP ≤ 511.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-aminobutanoate;methyl 4-(dibenzylamino)butanoate
CID 164962319
methyl 3-[[4-(aminomethyl)phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate
CID 59850572
5-[benzyl(ethyl)amino]pentan-2-one
CID 62050785
N-benzyl-N-(4-bromobutyl)octadecan-1-amine
CID 173422104
methyl 4-[[[4-(aminomethyl)phenyl]methyl-benzylamino]methyl]benzoate
CID 142934382
methyl 4-[[2-(2-hydroxyphenyl)ethyl-(5-oxohexyl)amino]methyl]benzoate
CID 20828025
benzyl 12-oxotridecanoate
CID 21035822
methyl 6-[bis(pyridin-2-ylmethyl)amino]hexanoate
CID 138976785
N-benzyl-3-bromo-N-(3-bromopropyl)propan-1-amine
CID 23242798
methyl 6-[benzoylcarbamoyl(3-phenylpropyl)amino]hexanoate
CID 59687104
methyl 7-oxooctanoate
CID 539108
methyl 20-bromoicosanoate
CID 155895697

Frequently Asked Questions

What is the IUPAC name of 9-[benzyl(8-oxononyl)amino]nonan-2-one;methane;methyl 8-bromooctanoate;phenylmethanamine?
The IUPAC name of 9-[benzyl(8-oxononyl)amino]nonan-2-one;methane;methyl 8-bromooctanoate;phenylmethanamine (CID 158083209) is 9-[benzyl(8-oxononyl)amino]nonan-2-one;methane;methyl 8-bromooctanoate;phenylmethanamine.
What is the SMILES notation for 9-[benzyl(8-oxononyl)amino]nonan-2-one;methane;methyl 8-bromooctanoate;phenylmethanamine?
The canonical SMILES for 9-[benzyl(8-oxononyl)amino]nonan-2-one;methane;methyl 8-bromooctanoate;phenylmethanamine is C.CC(=O)CCCCCCCN(CCCCCCCC(C)=O)Cc1ccccc1.COC(=O)CCCCCCCBr.NCc1ccccc1.
What is the InChIKey of 9-[benzyl(8-oxononyl)amino]nonan-2-one;methane;methyl 8-bromooctanoate;phenylmethanamine?
The InChIKey is FNEXDXGBOJDMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO2.C9H17BrO2.C7H9N.CH4/c1-23(27)16-10-5-3-7-14-20-26(22-25-18-12-9-13-19-25)21-15-8-4-6-11-17-24(2)28;1-12-9(11)7-5-3-2-4-6-8-10;8-6-7-4-2-1-3-5-7;/h9,12-13,18-19H,3-8,10-11,14-17,20-22H2,1-2H3;2-8H2,1H3;1-5H,6,8H2;1H4.
What are the key properties of 9-[benzyl(8-oxononyl)amino]nonan-2-one;methane;methyl 8-bromooctanoate;phenylmethanamine?
9-[benzyl(8-oxononyl)amino]nonan-2-one;methane;methyl 8-bromooctanoate;phenylmethanamine has a molecular weight of 747.94 g/mol, XLogP of 11.02, 26 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[benzyl(8-oxononyl)amino]nonan-2-one;methane;methyl 8-bromooctanoate;phenylmethanamine is sourced from PubChem (CID 158083209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).