4-[(2S)-2-amino-2-carboxyethyl]-N,N-bis(2-chloroethyl)benzeneamine oxide;2-(butan-2-yldisulfanyl)-1H-imidazole;dihydrochloride

C20H32Cl4N4O3S2 — CID 11548762

IUPAC4-[(2S)-2-amino-2-carboxyethyl]-N,N-bis(2-chloroethyl)benzeneamine oxide;2-(butan-2-yldisulfanyl)-1H-imidazole;dihydrochloride
SMILESCCC(C)SSc1ncc[nH]1.Cl.Cl.N[C@@H](Cc1ccc([N+]([O-])(CCCl)CCCl)cc1)C(=O)O
InChIInChI=1S/C13H18Cl2N2O3.C7H12N2S2.2ClH/c14-5-7-17(20,8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19;1-3-6(2)10-11-7-8-4-5-9-7;;/h1-4,12H,5-9,16H2,(H,18,19);4-6H,3H2,1-2H3,(H,8,9);2*1H/t12-;;;/m0.../s1
InChIKeyMPESNXQPOOZQPX-JNQXMBDASA-N
MW582.45 g/mol
LogP5.72
Rot. Bonds12

About 4-[(2S)-2-amino-2-carboxyethyl]-N,N-bis(2-chloroethyl)benzeneamine oxide;2-(butan-2-yldisulfanyl)-1H-imidazole;dihydrochloride

4-[(2S)-2-amino-2-carboxyethyl]-N,N-bis(2-chloroethyl)benzeneamine oxide;2-(butan-2-yldisulfanyl)-1H-imidazole;dihydrochloride (PubChem CID 11548762) has the molecular formula C20H32Cl4N4O3S2 and a molecular weight of 582.45 g/mol. Its IUPAC name is 4-[(2S)-2-amino-2-carboxyethyl]-N,N-bis(2-chloroethyl)benzeneamine oxide;2-(butan-2-yldisulfanyl)-1H-imidazole;dihydrochloride.

Molecular Properties

Compound Name4-[(2S)-2-amino-2-carboxyethyl]-N,N-bis(2-chloroethyl)benzeneamine oxide;2-(butan-2-yldisulfanyl)-1H-imidazole;dihydrochloride
PubChem CID11548762
Molecular FormulaC20H32Cl4N4O3S2
Molecular Weight582.45 g/mol
Exact Mass580.07
IUPAC Name4-[(2S)-2-amino-2-carboxyethyl]-N,N-bis(2-chloroethyl)benzeneamine oxide;2-(butan-2-yldisulfanyl)-1H-imidazole;dihydrochloride
SMILESCCC(C)SSc1ncc[nH]1.Cl.Cl.N[C@@H](Cc1ccc([N+]([O-])(CCCl)CCCl)cc1)C(=O)O
InChIInChI=1S/C13H18Cl2N2O3.C7H12N2S2.2ClH/c14-5-7-17(20,8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19;1-3-6(2)10-11-7-8-4-5-9-7;;/h1-4,12H,5-9,16H2,(H,18,19);4-6H,3H2,1-2H3,(H,8,9);2*1H/t12-;;;/m0.../s1
InChIKeyMPESNXQPOOZQPX-JNQXMBDASA-N
XLogP5.72
TPSA115.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.45
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-[(2S)-2-amino-2-carboxyethyl]-N,N-bis(2-chloroethyl)benzeneamine oxide;dihydrochloride
CID 11234794
2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
CID 4053
2-amino-3-phenylpropanoic acid;1-chlorobutane
CID 174528725
2-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 13406788
(2S)-2-amino-3-(4-ethylphenyl)propanoic acid
CID 13406785
2-amino-3-[4-(carboxymethyl)phenyl]propanoic acid;hydrochloride
CID 73014170
1-[4-(1H-imidazol-2-ylsulfanyl)phenyl]propan-2-amine
CID 107783602
(2R)-2-amino-3-[4-(methylsulfanylmethoxy)phenyl]propanoic acid
CID 144552252
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methanamine;hydrochloride
CID 70404893
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfane
CID 161476497
(2S)-2-amino-3-phenylpropanoic acid;2-hydroxypropanoic acid;hydrochloride
CID 158951284

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-2-carboxyethyl]-N,N-bis(2-chloroethyl)benzeneamine oxide;2-(butan-2-yldisulfanyl)-1H-imidazole;dihydrochloride?
The IUPAC name of 4-[(2S)-2-amino-2-carboxyethyl]-N,N-bis(2-chloroethyl)benzeneamine oxide;2-(butan-2-yldisulfanyl)-1H-imidazole;dihydrochloride (CID 11548762) is 4-[(2S)-2-amino-2-carboxyethyl]-N,N-bis(2-chloroethyl)benzeneamine oxide;2-(butan-2-yldisulfanyl)-1H-imidazole;dihydrochloride.
What is the SMILES notation for 4-[(2S)-2-amino-2-carboxyethyl]-N,N-bis(2-chloroethyl)benzeneamine oxide;2-(butan-2-yldisulfanyl)-1H-imidazole;dihydrochloride?
The canonical SMILES for 4-[(2S)-2-amino-2-carboxyethyl]-N,N-bis(2-chloroethyl)benzeneamine oxide;2-(butan-2-yldisulfanyl)-1H-imidazole;dihydrochloride is CCC(C)SSc1ncc[nH]1.Cl.Cl.N[C@@H](Cc1ccc([N+]([O-])(CCCl)CCCl)cc1)C(=O)O.
What is the InChIKey of 4-[(2S)-2-amino-2-carboxyethyl]-N,N-bis(2-chloroethyl)benzeneamine oxide;2-(butan-2-yldisulfanyl)-1H-imidazole;dihydrochloride?
The InChIKey is MPESNXQPOOZQPX-JNQXMBDASA-N. The full InChI is InChI=1S/C13H18Cl2N2O3.C7H12N2S2.2ClH/c14-5-7-17(20,8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19;1-3-6(2)10-11-7-8-4-5-9-7;;/h1-4,12H,5-9,16H2,(H,18,19);4-6H,3H2,1-2H3,(H,8,9);2*1H/t12-;;;/m0.../s1.
What are the key properties of 4-[(2S)-2-amino-2-carboxyethyl]-N,N-bis(2-chloroethyl)benzeneamine oxide;2-(butan-2-yldisulfanyl)-1H-imidazole;dihydrochloride?
4-[(2S)-2-amino-2-carboxyethyl]-N,N-bis(2-chloroethyl)benzeneamine oxide;2-(butan-2-yldisulfanyl)-1H-imidazole;dihydrochloride has a molecular weight of 582.45 g/mol, XLogP of 5.72, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-amino-2-carboxyethyl]-N,N-bis(2-chloroethyl)benzeneamine oxide;2-(butan-2-yldisulfanyl)-1H-imidazole;dihydrochloride is sourced from PubChem (CID 11548762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).