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

C17H28Cl2N3O3+ — CID 173276988

IUPACcyclohexanamine;(2S)-2,4-diaminobutanoic acid;2,4-dichlorobenzaldehyde;hydron
SMILESNC1CCCCC1.NCC[C@H](N)C(=O)O.O=Cc1ccc(Cl)cc1Cl.[H+]
InChIInChI=1S/C7H4Cl2O.C6H13N.C4H10N2O2/c8-6-2-1-5(4-10)7(9)3-6;7-6-4-2-1-3-5-6;5-2-1-3(6)4(7)8/h1-4H;6H,1-5,7H2;3H,1-2,5-6H2,(H,7,8)/p+1/t;;3-/m..0/s1
InChIKeyYTPSPGUKDYUIMY-VYFHOAEYSA-O
MW393.34 g/mol
LogP2.94
Rot. Bonds4

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

cyclohexanamine;(2S)-2,4-diaminobutanoic acid;2,4-dichlorobenzaldehyde;hydron (PubChem CID 173276988) has the molecular formula C17H28Cl2N3O3+ and a molecular weight of 393.34 g/mol. Its IUPAC name is cyclohexanamine;(2S)-2,4-diaminobutanoic acid;2,4-dichlorobenzaldehyde;hydron.

Molecular Properties

Compound Namecyclohexanamine;(2S)-2,4-diaminobutanoic acid;2,4-dichlorobenzaldehyde;hydron
PubChem CID173276988
Molecular FormulaC17H28Cl2N3O3+
Molecular Weight393.34 g/mol
Exact Mass392.15
IUPAC Namecyclohexanamine;(2S)-2,4-diaminobutanoic acid;2,4-dichlorobenzaldehyde;hydron
SMILESNC1CCCCC1.NCC[C@H](N)C(=O)O.O=Cc1ccc(Cl)cc1Cl.[H+]
InChIInChI=1S/C7H4Cl2O.C6H13N.C4H10N2O2/c8-6-2-1-5(4-10)7(9)3-6;7-6-4-2-1-3-5-6;5-2-1-3(6)4(7)8/h1-4H;6H,1-5,7H2;3H,1-2,5-6H2,(H,7,8)/p+1/t;;3-/m..0/s1
InChIKeyYTPSPGUKDYUIMY-VYFHOAEYSA-O
XLogP2.94
TPSA132.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cyclohexanamine;(2S)-2,6-diaminohexanoic acid;2,4-dichlorobenzaldehyde;hydron
CID 173276689
cyclohexanamine;(2S)-2,5-diaminopentanoic acid;hydron;4-phenylbenzaldehyde
CID 173276644
(2R)-2,6-diaminohexanoic acid;2,4-dichlorobenzaldehyde;hydron;(2-methoxyphenyl)methanamine
CID 173276678
4-chlorobenzoic acid;cyclohexanamine;2,6-diaminohexanoic acid;4-nitrobenzaldehyde
CID 173276663
4-chlorobenzoic acid;cyclohexanamine;2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide
CID 173277175
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
cyclohexanamine;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;4-methoxybenzoic acid
CID 159343017
1-(4-aminocyclohexyl)-2-(2,4-dichlorophenyl)ethanone
CID 116557220
2-(3-aminopiperidin-1-yl)-1-(2,4-dichlorophenyl)ethanone
CID 62037871
2-(5-chloro-2-formylphenyl)azepane-1-carboxylic acid
CID 174237527
cyclohexanamine;2,6-diaminohexanoic acid;2-(4-methoxyphenyl)acetic acid;4-nitrobenzaldehyde
CID 173277211

Frequently Asked Questions

What is the IUPAC name of cyclohexanamine;(2S)-2,4-diaminobutanoic acid;2,4-dichlorobenzaldehyde;hydron?
The IUPAC name of cyclohexanamine;(2S)-2,4-diaminobutanoic acid;2,4-dichlorobenzaldehyde;hydron (CID 173276988) is cyclohexanamine;(2S)-2,4-diaminobutanoic acid;2,4-dichlorobenzaldehyde;hydron.
What is the SMILES notation for cyclohexanamine;(2S)-2,4-diaminobutanoic acid;2,4-dichlorobenzaldehyde;hydron?
The canonical SMILES for cyclohexanamine;(2S)-2,4-diaminobutanoic acid;2,4-dichlorobenzaldehyde;hydron is NC1CCCCC1.NCC[C@H](N)C(=O)O.O=Cc1ccc(Cl)cc1Cl.[H+].
What is the InChIKey of cyclohexanamine;(2S)-2,4-diaminobutanoic acid;2,4-dichlorobenzaldehyde;hydron?
The InChIKey is YTPSPGUKDYUIMY-VYFHOAEYSA-O. The full InChI is InChI=1S/C7H4Cl2O.C6H13N.C4H10N2O2/c8-6-2-1-5(4-10)7(9)3-6;7-6-4-2-1-3-5-6;5-2-1-3(6)4(7)8/h1-4H;6H,1-5,7H2;3H,1-2,5-6H2,(H,7,8)/p+1/t;;3-/m..0/s1.
What are the key properties of cyclohexanamine;(2S)-2,4-diaminobutanoic acid;2,4-dichlorobenzaldehyde;hydron?
cyclohexanamine;(2S)-2,4-diaminobutanoic acid;2,4-dichlorobenzaldehyde;hydron has a molecular weight of 393.34 g/mol, XLogP of 2.94, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanamine;(2S)-2,4-diaminobutanoic acid;2,4-dichlorobenzaldehyde;hydron is sourced from PubChem (CID 173276988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).