2-aminoethyl(trimethyl)azanium;(2S)-2,6-diaminohexanoate;2,4-dichlorobenzaldehyde

C18H32Cl2N4O3 — CID 172793397

IUPAC2-aminoethyl(trimethyl)azanium;(2S)-2,6-diaminohexanoate;2,4-dichlorobenzaldehyde
SMILESC[N+](C)(C)CCN.NCCCC[C@H](N)C(=O)[O-].O=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C7H4Cl2O.C6H14N2O2.C5H15N2/c8-6-2-1-5(4-10)7(9)3-6;7-4-2-1-3-5(8)6(9)10;1-7(2,3)5-4-6/h1-4H;5H,1-4,7-8H2,(H,9,10);4-6H2,1-3H3/q;;+1/p-1/t;5-;/m.0./s1
InChIKeyPWJOAEOXZMGGLY-NXAOXGSFSA-M
MW423.39 g/mol
LogP0.65
Rot. Bonds8

About 2-aminoethyl(trimethyl)azanium;(2S)-2,6-diaminohexanoate;2,4-dichlorobenzaldehyde

2-aminoethyl(trimethyl)azanium;(2S)-2,6-diaminohexanoate;2,4-dichlorobenzaldehyde (PubChem CID 172793397) has the molecular formula C18H32Cl2N4O3 and a molecular weight of 423.39 g/mol. Its IUPAC name is 2-aminoethyl(trimethyl)azanium;(2S)-2,6-diaminohexanoate;2,4-dichlorobenzaldehyde.

Molecular Properties

Compound Name2-aminoethyl(trimethyl)azanium;(2S)-2,6-diaminohexanoate;2,4-dichlorobenzaldehyde
PubChem CID172793397
Molecular FormulaC18H32Cl2N4O3
Molecular Weight423.39 g/mol
Exact Mass422.19
IUPAC Name2-aminoethyl(trimethyl)azanium;(2S)-2,6-diaminohexanoate;2,4-dichlorobenzaldehyde
SMILESC[N+](C)(C)CCN.NCCCC[C@H](N)C(=O)[O-].O=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C7H4Cl2O.C6H14N2O2.C5H15N2/c8-6-2-1-5(4-10)7(9)3-6;7-4-2-1-3-5(8)6(9)10;1-7(2,3)5-4-6/h1-4H;5H,1-4,7-8H2,(H,9,10);4-6H2,1-3H3/q;;+1/p-1/t;5-;/m.0./s1
InChIKeyPWJOAEOXZMGGLY-NXAOXGSFSA-M
XLogP0.65
TPSA135.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2,6-diaminohexanoic acid;2,4-dichlorobenzaldehyde;hydron;(2-methoxyphenyl)methanamine
CID 173276678
cyclohexanamine;(2S)-2,6-diaminohexanoic acid;2,4-dichlorobenzaldehyde;hydron
CID 173276689
(2S)-2,6-diaminohexanoate;dodecyl(trimethyl)azanium
CID 171776239
(2S)-2,6-diaminohexanoate;trimethyl(octadecyl)azanium
CID 162716509
lithium (2S)-2,6-diaminohexanoate
CID 87930747
bis(2,6-diaminohexanoate);nickel(2+)
CID 175523935
dipotassium bis((2S)-2,6-diaminohexanoate)
CID 142684658
(2S)-2,6-diaminohexanoate;bis(hexadecyl(trimethyl)azanium);propan-2-olate
CID 176901225
cyclohexanamine;(2S)-2,4-diaminobutanoic acid;2,4-dichlorobenzaldehyde;hydron
CID 173276988
(E)-N-(4-aminobutyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 82335727
(3R)-3-[(2S)-2,6-diaminohexanoyl]oxy-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 162337925
2,4-dichlorobenzaldehyde;2-(4-methoxyphenyl)ethanamine
CID 23291615

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl(trimethyl)azanium;(2S)-2,6-diaminohexanoate;2,4-dichlorobenzaldehyde?
The IUPAC name of 2-aminoethyl(trimethyl)azanium;(2S)-2,6-diaminohexanoate;2,4-dichlorobenzaldehyde (CID 172793397) is 2-aminoethyl(trimethyl)azanium;(2S)-2,6-diaminohexanoate;2,4-dichlorobenzaldehyde.
What is the SMILES notation for 2-aminoethyl(trimethyl)azanium;(2S)-2,6-diaminohexanoate;2,4-dichlorobenzaldehyde?
The canonical SMILES for 2-aminoethyl(trimethyl)azanium;(2S)-2,6-diaminohexanoate;2,4-dichlorobenzaldehyde is C[N+](C)(C)CCN.NCCCC[C@H](N)C(=O)[O-].O=Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-aminoethyl(trimethyl)azanium;(2S)-2,6-diaminohexanoate;2,4-dichlorobenzaldehyde?
The InChIKey is PWJOAEOXZMGGLY-NXAOXGSFSA-M. The full InChI is InChI=1S/C7H4Cl2O.C6H14N2O2.C5H15N2/c8-6-2-1-5(4-10)7(9)3-6;7-4-2-1-3-5(8)6(9)10;1-7(2,3)5-4-6/h1-4H;5H,1-4,7-8H2,(H,9,10);4-6H2,1-3H3/q;;+1/p-1/t;5-;/m.0./s1.
What are the key properties of 2-aminoethyl(trimethyl)azanium;(2S)-2,6-diaminohexanoate;2,4-dichlorobenzaldehyde?
2-aminoethyl(trimethyl)azanium;(2S)-2,6-diaminohexanoate;2,4-dichlorobenzaldehyde has a molecular weight of 423.39 g/mol, XLogP of 0.65, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl(trimethyl)azanium;(2S)-2,6-diaminohexanoate;2,4-dichlorobenzaldehyde is sourced from PubChem (CID 172793397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).