cyclohexanamine;(2S)-2,5-diaminopentanoic acid;hydron;4-phenylbenzaldehyde

C24H36N3O3+ — CID 173276644

IUPACcyclohexanamine;(2S)-2,5-diaminopentanoic acid;hydron;4-phenylbenzaldehyde
SMILESNC1CCCCC1.NCCC[C@H](N)C(=O)O.O=Cc1ccc(-c2ccccc2)cc1.[H+]
InChIInChI=1S/C13H10O.C6H13N.C5H12N2O2/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;7-6-4-2-1-3-5-6;6-3-1-2-4(7)5(8)9/h1-10H;6H,1-5,7H2;4H,1-3,6-7H2,(H,8,9)/p+1/t;;4-/m..0/s1
InChIKeyVUHVDNSCTXZNPS-MCIOAOFGSA-O
MW414.57 g/mol
LogP3.69
Rot. Bonds6

About cyclohexanamine;(2S)-2,5-diaminopentanoic acid;hydron;4-phenylbenzaldehyde

cyclohexanamine;(2S)-2,5-diaminopentanoic acid;hydron;4-phenylbenzaldehyde (PubChem CID 173276644) has the molecular formula C24H36N3O3+ and a molecular weight of 414.57 g/mol. Its IUPAC name is cyclohexanamine;(2S)-2,5-diaminopentanoic acid;hydron;4-phenylbenzaldehyde.

Molecular Properties

Compound Namecyclohexanamine;(2S)-2,5-diaminopentanoic acid;hydron;4-phenylbenzaldehyde
PubChem CID173276644
Molecular FormulaC24H36N3O3+
Molecular Weight414.57 g/mol
Exact Mass414.28
IUPAC Namecyclohexanamine;(2S)-2,5-diaminopentanoic acid;hydron;4-phenylbenzaldehyde
SMILESNC1CCCCC1.NCCC[C@H](N)C(=O)O.O=Cc1ccc(-c2ccccc2)cc1.[H+]
InChIInChI=1S/C13H10O.C6H13N.C5H12N2O2/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;7-6-4-2-1-3-5-6;6-3-1-2-4(7)5(8)9/h1-10H;6H,1-5,7H2;4H,1-3,6-7H2,(H,8,9)/p+1/t;;4-/m..0/s1
InChIKeyVUHVDNSCTXZNPS-MCIOAOFGSA-O
XLogP3.69
TPSA132.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 53.69
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

azane;(2S)-2,5-diaminopentanoic acid;oxolane-2,5-dione;4-phenylbenzaldehyde
CID 161166605
azane;(2S)-2,5-diaminopentanoic acid;2-phenylacetic acid;4-phenylbenzaldehyde
CID 159604451
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
cyclohexanamine;(2S)-2,6-diaminohexanoic acid;2,4-dichlorobenzaldehyde;hydron
CID 173276689
2-cyclohexylacetic acid;2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine
CID 173277115
4-chlorobenzoic acid;cyclohexanamine;2,6-diaminohexanoic acid;4-nitrobenzaldehyde
CID 173276663
azane;(2S)-2,5-diaminopentanoic acid;4-hydroxybenzaldehyde
CID 161228325
benzoic acid;(2S)-2,6-diaminohexanoic acid;4-phenylbenzaldehyde;2-phenylethanamine
CID 160794826
4-chlorobenzoic acid;cyclohexanamine;2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide
CID 173277175
4-(3-carboxypropanoyloxy)-4-oxobutanoic acid;(2S)-2,5-diaminopentanoic acid;4-phenylbenzaldehyde;2-phenylethanamine
CID 173277158
azane;2-cyclohexylacetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide
CID 157303089

Frequently Asked Questions

What is the IUPAC name of cyclohexanamine;(2S)-2,5-diaminopentanoic acid;hydron;4-phenylbenzaldehyde?
The IUPAC name of cyclohexanamine;(2S)-2,5-diaminopentanoic acid;hydron;4-phenylbenzaldehyde (CID 173276644) is cyclohexanamine;(2S)-2,5-diaminopentanoic acid;hydron;4-phenylbenzaldehyde.
What is the SMILES notation for cyclohexanamine;(2S)-2,5-diaminopentanoic acid;hydron;4-phenylbenzaldehyde?
The canonical SMILES for cyclohexanamine;(2S)-2,5-diaminopentanoic acid;hydron;4-phenylbenzaldehyde is NC1CCCCC1.NCCC[C@H](N)C(=O)O.O=Cc1ccc(-c2ccccc2)cc1.[H+].
What is the InChIKey of cyclohexanamine;(2S)-2,5-diaminopentanoic acid;hydron;4-phenylbenzaldehyde?
The InChIKey is VUHVDNSCTXZNPS-MCIOAOFGSA-O. The full InChI is InChI=1S/C13H10O.C6H13N.C5H12N2O2/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;7-6-4-2-1-3-5-6;6-3-1-2-4(7)5(8)9/h1-10H;6H,1-5,7H2;4H,1-3,6-7H2,(H,8,9)/p+1/t;;4-/m..0/s1.
What are the key properties of cyclohexanamine;(2S)-2,5-diaminopentanoic acid;hydron;4-phenylbenzaldehyde?
cyclohexanamine;(2S)-2,5-diaminopentanoic acid;hydron;4-phenylbenzaldehyde has a molecular weight of 414.57 g/mol, XLogP of 3.69, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanamine;(2S)-2,5-diaminopentanoic acid;hydron;4-phenylbenzaldehyde is sourced from PubChem (CID 173276644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).