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

C28H42N4O8 — CID 173277211

IUPACcyclohexanamine;2,6-diaminohexanoic acid;2-(4-methoxyphenyl)acetic acid;4-nitrobenzaldehyde
SMILESCOc1ccc(CC(=O)O)cc1.NC1CCCCC1.NCCCCC(N)C(=O)O.O=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H10O3.C7H5NO3.C6H14N2O2.C6H13N/c1-12-8-4-2-7(3-5-8)6-9(10)11;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/h2-5H,6H2,1H3,(H,10,11);1-5H;5H,1-4,7-8H2,(H,9,10);6H,1-5,7H2
InChIKeyRLTLULGOWYASBV-UHFFFAOYSA-N
MW562.66 g/mol
LogP3.53
Rot. Bonds10

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

cyclohexanamine;2,6-diaminohexanoic acid;2-(4-methoxyphenyl)acetic acid;4-nitrobenzaldehyde (PubChem CID 173277211) has the molecular formula C28H42N4O8 and a molecular weight of 562.66 g/mol. Its IUPAC name is cyclohexanamine;2,6-diaminohexanoic acid;2-(4-methoxyphenyl)acetic acid;4-nitrobenzaldehyde.

Molecular Properties

Compound Namecyclohexanamine;2,6-diaminohexanoic acid;2-(4-methoxyphenyl)acetic acid;4-nitrobenzaldehyde
PubChem CID173277211
Molecular FormulaC28H42N4O8
Molecular Weight562.66 g/mol
Exact Mass562.30
IUPAC Namecyclohexanamine;2,6-diaminohexanoic acid;2-(4-methoxyphenyl)acetic acid;4-nitrobenzaldehyde
SMILESCOc1ccc(CC(=O)O)cc1.NC1CCCCC1.NCCCCC(N)C(=O)O.O=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H10O3.C7H5NO3.C6H14N2O2.C6H13N/c1-12-8-4-2-7(3-5-8)6-9(10)11;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/h2-5H,6H2,1H3,(H,10,11);1-5H;5H,1-4,7-8H2,(H,9,10);6H,1-5,7H2
InChIKeyRLTLULGOWYASBV-UHFFFAOYSA-N
XLogP3.53
TPSA222.10 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.66
LogP ≤ 53.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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
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)-2,5-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;2-cyclohexylacetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide
CID 157303089
cyclohexanamine;(2S)-2,6-diaminohexanoic acid;2,4-dichlorobenzaldehyde;hydron
CID 173276689
azane;(2S)-2,5-diaminopentanoic acid;2-phenylacetic acid;4-phenylbenzaldehyde
CID 159604451
2-amino-12-(4-nitrophenoxy)dodecanoic acid
CID 145451105
4-chlorobenzoic acid;cyclohexanamine;2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide
CID 173277175
cyclohexanamine;N-(4-formylphenyl)acetamide;4-methoxybenzoic acid
CID 23291576
azane;(2S)-2,5-diaminopentanoic acid;4-pentylbenzaldehyde
CID 158229133

Frequently Asked Questions

What is the IUPAC name of cyclohexanamine;2,6-diaminohexanoic acid;2-(4-methoxyphenyl)acetic acid;4-nitrobenzaldehyde?
The IUPAC name of cyclohexanamine;2,6-diaminohexanoic acid;2-(4-methoxyphenyl)acetic acid;4-nitrobenzaldehyde (CID 173277211) is cyclohexanamine;2,6-diaminohexanoic acid;2-(4-methoxyphenyl)acetic acid;4-nitrobenzaldehyde.
What is the SMILES notation for cyclohexanamine;2,6-diaminohexanoic acid;2-(4-methoxyphenyl)acetic acid;4-nitrobenzaldehyde?
The canonical SMILES for cyclohexanamine;2,6-diaminohexanoic acid;2-(4-methoxyphenyl)acetic acid;4-nitrobenzaldehyde is COc1ccc(CC(=O)O)cc1.NC1CCCCC1.NCCCCC(N)C(=O)O.O=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of cyclohexanamine;2,6-diaminohexanoic acid;2-(4-methoxyphenyl)acetic acid;4-nitrobenzaldehyde?
The InChIKey is RLTLULGOWYASBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3.C7H5NO3.C6H14N2O2.C6H13N/c1-12-8-4-2-7(3-5-8)6-9(10)11;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/h2-5H,6H2,1H3,(H,10,11);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-(4-methoxyphenyl)acetic acid;4-nitrobenzaldehyde?
cyclohexanamine;2,6-diaminohexanoic acid;2-(4-methoxyphenyl)acetic acid;4-nitrobenzaldehyde has a molecular weight of 562.66 g/mol, XLogP of 3.53, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanamine;2,6-diaminohexanoic acid;2-(4-methoxyphenyl)acetic acid;4-nitrobenzaldehyde is sourced from PubChem (CID 173277211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).