4-chlorobenzoic acid;cyclohexanamine;2,6-diaminohexanoic acid;4-nitrobenzaldehyde

C26H37ClN4O7 — CID 173276663

IUPAC4-chlorobenzoic acid;cyclohexanamine;2,6-diaminohexanoic acid;4-nitrobenzaldehyde
SMILESNC1CCCCC1.NCCCCC(N)C(=O)O.O=C(O)c1ccc(Cl)cc1.O=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H5ClO2.C7H5NO3.C6H14N2O2.C6H13N/c8-6-3-1-5(2-4-6)7(9)10;9-5-6-1-3-7(4-2-6)8(10)11;7-4-2-1-3-5(8)6(9)10;7-6-4-2-1-3-5-6/h1-4H,(H,9,10);1-5H;5H,1-4,7-8H2,(H,9,10);6H,1-5,7H2
InChIKeyOSUVAEIPKJVQET-UHFFFAOYSA-N
MW553.06 g/mol
LogP4.25
Rot. Bonds8

About 4-chlorobenzoic acid;cyclohexanamine;2,6-diaminohexanoic acid;4-nitrobenzaldehyde

4-chlorobenzoic acid;cyclohexanamine;2,6-diaminohexanoic acid;4-nitrobenzaldehyde (PubChem CID 173276663) has the molecular formula C26H37ClN4O7 and a molecular weight of 553.06 g/mol. Its IUPAC name is 4-chlorobenzoic acid;cyclohexanamine;2,6-diaminohexanoic acid;4-nitrobenzaldehyde.

Molecular Properties

Compound Name4-chlorobenzoic acid;cyclohexanamine;2,6-diaminohexanoic acid;4-nitrobenzaldehyde
PubChem CID173276663
Molecular FormulaC26H37ClN4O7
Molecular Weight553.06 g/mol
Exact Mass552.24
IUPAC Name4-chlorobenzoic acid;cyclohexanamine;2,6-diaminohexanoic acid;4-nitrobenzaldehyde
SMILESNC1CCCCC1.NCCCCC(N)C(=O)O.O=C(O)c1ccc(Cl)cc1.O=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H5ClO2.C7H5NO3.C6H14N2O2.C6H13N/c8-6-3-1-5(2-4-6)7(9)10;9-5-6-1-3-7(4-2-6)8(10)11;7-4-2-1-3-5(8)6(9)10;7-6-4-2-1-3-5-6/h1-4H,(H,9,10);1-5H;5H,1-4,7-8H2,(H,9,10);6H,1-5,7H2
InChIKeyOSUVAEIPKJVQET-UHFFFAOYSA-N
XLogP4.25
TPSA212.87 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.06
LogP ≤ 54.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cyclohexanamine;2,6-diaminohexanoic acid;2-(3,4-dichlorophenyl)acetic acid;4-nitrobenzaldehyde
CID 173276941
cyclohexanamine;2,6-diaminohexanoic acid;2-(4-methoxyphenyl)acetic acid;4-nitrobenzaldehyde
CID 173277211
4-chlorobenzoic acid;cyclohexanamine;2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide
CID 173277175
cyclohexanamine;(2S)-2,6-diaminohexanoic acid;2,4-dichlorobenzaldehyde;hydron
CID 173276689
cyclohexanamine;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;4-methoxybenzoic acid
CID 159343017
butanoic acid;cyclohexanamine;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide
CID 159215099
azane;4-chlorobenzoic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide
CID 159045460
2,5-diaminopentanoic acid;4-nitrobenzaldehyde;2-phenylacetic acid;2-phenylethanamine
CID 173277036
azane;2-cyclohexylacetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide
CID 157303089
cyclohexanamine;(2S)-2,4-diaminobutanoic acid;2,4-dichlorobenzaldehyde;hydron
CID 173276988
azane;(2S)-2,5-diaminopentanoic acid;4-hydroxybenzaldehyde
CID 161228325
cyclohexene-1,2-dicarboxylic acid;2,6-diaminohexanoic acid
CID 135385046

Frequently Asked Questions

What is the IUPAC name of 4-chlorobenzoic acid;cyclohexanamine;2,6-diaminohexanoic acid;4-nitrobenzaldehyde?
The IUPAC name of 4-chlorobenzoic acid;cyclohexanamine;2,6-diaminohexanoic acid;4-nitrobenzaldehyde (CID 173276663) is 4-chlorobenzoic acid;cyclohexanamine;2,6-diaminohexanoic acid;4-nitrobenzaldehyde.
What is the SMILES notation for 4-chlorobenzoic acid;cyclohexanamine;2,6-diaminohexanoic acid;4-nitrobenzaldehyde?
The canonical SMILES for 4-chlorobenzoic acid;cyclohexanamine;2,6-diaminohexanoic acid;4-nitrobenzaldehyde is NC1CCCCC1.NCCCCC(N)C(=O)O.O=C(O)c1ccc(Cl)cc1.O=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-chlorobenzoic acid;cyclohexanamine;2,6-diaminohexanoic acid;4-nitrobenzaldehyde?
The InChIKey is OSUVAEIPKJVQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClO2.C7H5NO3.C6H14N2O2.C6H13N/c8-6-3-1-5(2-4-6)7(9)10;9-5-6-1-3-7(4-2-6)8(10)11;7-4-2-1-3-5(8)6(9)10;7-6-4-2-1-3-5-6/h1-4H,(H,9,10);1-5H;5H,1-4,7-8H2,(H,9,10);6H,1-5,7H2.
What are the key properties of 4-chlorobenzoic acid;cyclohexanamine;2,6-diaminohexanoic acid;4-nitrobenzaldehyde?
4-chlorobenzoic acid;cyclohexanamine;2,6-diaminohexanoic acid;4-nitrobenzaldehyde has a molecular weight of 553.06 g/mol, XLogP of 4.25, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzoic acid;cyclohexanamine;2,6-diaminohexanoic acid;4-nitrobenzaldehyde is sourced from PubChem (CID 173276663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).