cyclohexanamine;2,6-diaminohexanoic acid;2-(3,4-dichlorophenyl)acetic acid;4-nitrobenzaldehyde

C27H38Cl2N4O7 — CID 173276941

IUPACcyclohexanamine;2,6-diaminohexanoic acid;2-(3,4-dichlorophenyl)acetic acid;4-nitrobenzaldehyde
SMILESNC1CCCCC1.NCCCCC(N)C(=O)O.O=C(O)Cc1ccc(Cl)c(Cl)c1.O=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H6Cl2O2.C7H5NO3.C6H14N2O2.C6H13N/c9-6-2-1-5(3-7(6)10)4-8(11)12;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/h1-3H,4H2,(H,11,12);1-5H;5H,1-4,7-8H2,(H,9,10);6H,1-5,7H2
InChIKeyWJGAHOKWTOPACW-UHFFFAOYSA-N
MW601.53 g/mol
LogP4.83
Rot. Bonds9

About cyclohexanamine;2,6-diaminohexanoic acid;2-(3,4-dichlorophenyl)acetic acid;4-nitrobenzaldehyde

cyclohexanamine;2,6-diaminohexanoic acid;2-(3,4-dichlorophenyl)acetic acid;4-nitrobenzaldehyde (PubChem CID 173276941) has the molecular formula C27H38Cl2N4O7 and a molecular weight of 601.53 g/mol. Its IUPAC name is cyclohexanamine;2,6-diaminohexanoic acid;2-(3,4-dichlorophenyl)acetic acid;4-nitrobenzaldehyde.

Molecular Properties

Compound Namecyclohexanamine;2,6-diaminohexanoic acid;2-(3,4-dichlorophenyl)acetic acid;4-nitrobenzaldehyde
PubChem CID173276941
Molecular FormulaC27H38Cl2N4O7
Molecular Weight601.53 g/mol
Exact Mass600.21
IUPAC Namecyclohexanamine;2,6-diaminohexanoic acid;2-(3,4-dichlorophenyl)acetic acid;4-nitrobenzaldehyde
SMILESNC1CCCCC1.NCCCCC(N)C(=O)O.O=C(O)Cc1ccc(Cl)c(Cl)c1.O=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H6Cl2O2.C7H5NO3.C6H14N2O2.C6H13N/c9-6-2-1-5(3-7(6)10)4-8(11)12;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/h1-3H,4H2,(H,11,12);1-5H;5H,1-4,7-8H2,(H,9,10);6H,1-5,7H2
InChIKeyWJGAHOKWTOPACW-UHFFFAOYSA-N
XLogP4.83
TPSA212.87 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.53
LogP ≤ 54.83
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-(4-methoxyphenyl)acetic acid;4-nitrobenzaldehyde
CID 173277211
4-chlorobenzoic acid;cyclohexanamine;2,6-diaminohexanoic acid;4-nitrobenzaldehyde
CID 173276663
2,5-diaminopentanoic acid;4-nitrobenzaldehyde;2-phenylacetic acid;2-phenylethanamine
CID 173277036
cyclohexanamine;(2S)-2,6-diaminohexanoic acid;2,4-dichlorobenzaldehyde;hydron
CID 173276689
butanoic acid;cyclohexanamine;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide
CID 159215099
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
4-chlorobenzoic acid;cyclohexanamine;2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide
CID 173277175
azane;(2S)-2,5-diaminopentanoic acid;2-phenylacetic acid;4-phenylbenzaldehyde
CID 159604451
2-cyclohexylacetic acid;2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine
CID 173277115
(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;2-naphthalen-2-ylacetic acid;2-phenylethanamine
CID 159642614
azane;(2S)-2,5-diaminopentanoic acid;4-hydroxybenzaldehyde
CID 161228325

Frequently Asked Questions

What is the IUPAC name of cyclohexanamine;2,6-diaminohexanoic acid;2-(3,4-dichlorophenyl)acetic acid;4-nitrobenzaldehyde?
The IUPAC name of cyclohexanamine;2,6-diaminohexanoic acid;2-(3,4-dichlorophenyl)acetic acid;4-nitrobenzaldehyde (CID 173276941) is cyclohexanamine;2,6-diaminohexanoic acid;2-(3,4-dichlorophenyl)acetic acid;4-nitrobenzaldehyde.
What is the SMILES notation for cyclohexanamine;2,6-diaminohexanoic acid;2-(3,4-dichlorophenyl)acetic acid;4-nitrobenzaldehyde?
The canonical SMILES for cyclohexanamine;2,6-diaminohexanoic acid;2-(3,4-dichlorophenyl)acetic acid;4-nitrobenzaldehyde is NC1CCCCC1.NCCCCC(N)C(=O)O.O=C(O)Cc1ccc(Cl)c(Cl)c1.O=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of cyclohexanamine;2,6-diaminohexanoic acid;2-(3,4-dichlorophenyl)acetic acid;4-nitrobenzaldehyde?
The InChIKey is WJGAHOKWTOPACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2O2.C7H5NO3.C6H14N2O2.C6H13N/c9-6-2-1-5(3-7(6)10)4-8(11)12;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/h1-3H,4H2,(H,11,12);1-5H;5H,1-4,7-8H2,(H,9,10);6H,1-5,7H2.
What are the key properties of cyclohexanamine;2,6-diaminohexanoic acid;2-(3,4-dichlorophenyl)acetic acid;4-nitrobenzaldehyde?
cyclohexanamine;2,6-diaminohexanoic acid;2-(3,4-dichlorophenyl)acetic acid;4-nitrobenzaldehyde has a molecular weight of 601.53 g/mol, XLogP of 4.83, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanamine;2,6-diaminohexanoic acid;2-(3,4-dichlorophenyl)acetic acid;4-nitrobenzaldehyde is sourced from PubChem (CID 173276941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).