cyclohexanamine;(2S)-2,6-diaminohexanoic acid;2,4-dichlorobenzaldehyde;hydron

C19H32Cl2N3O3+ — CID 173276689

IUPACcyclohexanamine;(2S)-2,6-diaminohexanoic acid;2,4-dichlorobenzaldehyde;hydron
SMILESNC1CCCCC1.NCCCC[C@H](N)C(=O)O.O=Cc1ccc(Cl)cc1Cl.[H+]
InChIInChI=1S/C7H4Cl2O.C6H14N2O2.C6H13N/c8-6-2-1-5(4-10)7(9)3-6;7-4-2-1-3-5(8)6(9)10;7-6-4-2-1-3-5-6/h1-4H;5H,1-4,7-8H2,(H,9,10);6H,1-5,7H2/p+1/t;5-;/m.0./s1
InChIKeyKSJDVONQIMIEQS-NXAOXGSFSA-O
MW421.39 g/mol
LogP3.72
Rot. Bonds6

About cyclohexanamine;(2S)-2,6-diaminohexanoic acid;2,4-dichlorobenzaldehyde;hydron

cyclohexanamine;(2S)-2,6-diaminohexanoic acid;2,4-dichlorobenzaldehyde;hydron (PubChem CID 173276689) has the molecular formula C19H32Cl2N3O3+ and a molecular weight of 421.39 g/mol. Its IUPAC name is cyclohexanamine;(2S)-2,6-diaminohexanoic acid;2,4-dichlorobenzaldehyde;hydron.

Molecular Properties

Compound Namecyclohexanamine;(2S)-2,6-diaminohexanoic acid;2,4-dichlorobenzaldehyde;hydron
PubChem CID173276689
Molecular FormulaC19H32Cl2N3O3+
Molecular Weight421.39 g/mol
Exact Mass420.18
IUPAC Namecyclohexanamine;(2S)-2,6-diaminohexanoic acid;2,4-dichlorobenzaldehyde;hydron
SMILESNC1CCCCC1.NCCCC[C@H](N)C(=O)O.O=Cc1ccc(Cl)cc1Cl.[H+]
InChIInChI=1S/C7H4Cl2O.C6H14N2O2.C6H13N/c8-6-2-1-5(4-10)7(9)3-6;7-4-2-1-3-5(8)6(9)10;7-6-4-2-1-3-5-6/h1-4H;5H,1-4,7-8H2,(H,9,10);6H,1-5,7H2/p+1/t;5-;/m.0./s1
InChIKeyKSJDVONQIMIEQS-NXAOXGSFSA-O
XLogP3.72
TPSA132.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cyclohexanamine;(2S)-2,4-diaminobutanoic acid;2,4-dichlorobenzaldehyde;hydron
CID 173276988
(2R)-2,6-diaminohexanoic acid;2,4-dichlorobenzaldehyde;hydron;(2-methoxyphenyl)methanamine
CID 173276678
cyclohexanamine;(2S)-2,5-diaminopentanoic acid;hydron;4-phenylbenzaldehyde
CID 173276644
4-chlorobenzoic acid;cyclohexanamine;2,6-diaminohexanoic acid;4-nitrobenzaldehyde
CID 173276663
cyclohexanamine;2,6-diaminohexanoic acid;2-(3,4-dichlorophenyl)acetic acid;4-nitrobenzaldehyde
CID 173276941
2-aminoethyl(trimethyl)azanium;(2S)-2,6-diaminohexanoate;2,4-dichlorobenzaldehyde
CID 172793397
butanoic acid;cyclohexanamine;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide
CID 159215099
4-chlorobenzoic acid;cyclohexanamine;2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide
CID 173277175
cyclohexanamine;2,6-diaminohexanoic acid;2-(4-methoxyphenyl)acetic acid;4-nitrobenzaldehyde
CID 173277211
cyclohexene-1,2-dicarboxylic acid;2,6-diaminohexanoic acid
CID 135385046
cyclohexanamine;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;4-methoxybenzoic acid
CID 159343017
2,6-diaminohexanoic acid;hydron;chloride
CID 53394783

Frequently Asked Questions

What is the IUPAC name of cyclohexanamine;(2S)-2,6-diaminohexanoic acid;2,4-dichlorobenzaldehyde;hydron?
The IUPAC name of cyclohexanamine;(2S)-2,6-diaminohexanoic acid;2,4-dichlorobenzaldehyde;hydron (CID 173276689) is cyclohexanamine;(2S)-2,6-diaminohexanoic acid;2,4-dichlorobenzaldehyde;hydron.
What is the SMILES notation for cyclohexanamine;(2S)-2,6-diaminohexanoic acid;2,4-dichlorobenzaldehyde;hydron?
The canonical SMILES for cyclohexanamine;(2S)-2,6-diaminohexanoic acid;2,4-dichlorobenzaldehyde;hydron is NC1CCCCC1.NCCCC[C@H](N)C(=O)O.O=Cc1ccc(Cl)cc1Cl.[H+].
What is the InChIKey of cyclohexanamine;(2S)-2,6-diaminohexanoic acid;2,4-dichlorobenzaldehyde;hydron?
The InChIKey is KSJDVONQIMIEQS-NXAOXGSFSA-O. The full InChI is InChI=1S/C7H4Cl2O.C6H14N2O2.C6H13N/c8-6-2-1-5(4-10)7(9)3-6;7-4-2-1-3-5(8)6(9)10;7-6-4-2-1-3-5-6/h1-4H;5H,1-4,7-8H2,(H,9,10);6H,1-5,7H2/p+1/t;5-;/m.0./s1.
What are the key properties of cyclohexanamine;(2S)-2,6-diaminohexanoic acid;2,4-dichlorobenzaldehyde;hydron?
cyclohexanamine;(2S)-2,6-diaminohexanoic acid;2,4-dichlorobenzaldehyde;hydron has a molecular weight of 421.39 g/mol, XLogP of 3.72, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanamine;(2S)-2,6-diaminohexanoic acid;2,4-dichlorobenzaldehyde;hydron is sourced from PubChem (CID 173276689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).