(2S)-2-amino-6-[bis(2-chloroethyl)amino]hexanoic acid;2,4,6-trinitrobenzenesulfonate;hydrate;hydrochloride

C16H25Cl3N5O12S- — CID 24839940

IUPAC(2S)-2-amino-6-[bis(2-chloroethyl)amino]hexanoic acid;2,4,6-trinitrobenzenesulfonate;hydrate;hydrochloride
SMILESCl.N[C@@H](CCCCN(CCCl)CCCl)C(=O)O.O.O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C10H20Cl2N2O2.C6H3N3O9S.ClH.H2O/c11-4-7-14(8-5-12)6-2-1-3-9(13)10(15)16;10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15;;/h9H,1-8,13H2,(H,15,16);1-2H,(H,16,17,18);1H;1H2/p-1/t9-;;;/m0.../s1
InChIKeyGOYKMDVCVUIMEU-DXYFNVQQSA-M
MW617.83 g/mol
LogP1.26
Rot. Bonds14

About (2S)-2-amino-6-[bis(2-chloroethyl)amino]hexanoic acid;2,4,6-trinitrobenzenesulfonate;hydrate;hydrochloride

(2S)-2-amino-6-[bis(2-chloroethyl)amino]hexanoic acid;2,4,6-trinitrobenzenesulfonate;hydrate;hydrochloride (PubChem CID 24839940) has the molecular formula C16H25Cl3N5O12S- and a molecular weight of 617.83 g/mol. Its IUPAC name is (2S)-2-amino-6-[bis(2-chloroethyl)amino]hexanoic acid;2,4,6-trinitrobenzenesulfonate;hydrate;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-6-[bis(2-chloroethyl)amino]hexanoic acid;2,4,6-trinitrobenzenesulfonate;hydrate;hydrochloride
PubChem CID24839940
Molecular FormulaC16H25Cl3N5O12S-
Molecular Weight617.83 g/mol
Exact Mass616.03
IUPAC Name(2S)-2-amino-6-[bis(2-chloroethyl)amino]hexanoic acid;2,4,6-trinitrobenzenesulfonate;hydrate;hydrochloride
SMILESCl.N[C@@H](CCCCN(CCCl)CCCl)C(=O)O.O.O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C10H20Cl2N2O2.C6H3N3O9S.ClH.H2O/c11-4-7-14(8-5-12)6-2-1-3-9(13)10(15)16;10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15;;/h9H,1-8,13H2,(H,15,16);1-2H,(H,16,17,18);1H;1H2/p-1/t9-;;;/m0.../s1
InChIKeyGOYKMDVCVUIMEU-DXYFNVQQSA-M
XLogP1.26
TPSA284.68 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.83
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[bis(2-chloroethyl)amino]butanoic acid;2,4,6-trinitrobenzenesulfonic acid
CID 53447219
nickel(2+);bis(2,4,6-trinitrobenzenesulfonate)
CID 517494
N,N-dipentyl-11-piperidin-1-ylundecan-1-amine;bis(2,4,6-trinitrobenzenesulfonic acid)
CID 131880791
2-(2-chloroethyl)-2-(3-chloropropyl)-1,2-oxazolidin-2-ium;2,4,6-trinitrobenzenesulfonate
CID 24839868
triethyloxidanium;2,4,6-trinitrobenzenesulfonate
CID 159047558
2-amino-12-(4-nitrophenoxy)dodecanoic acid
CID 145451105
(2,4,6-trinitrophenyl) (2S)-2,6-diaminohexanoate
CID 90458838
(2S)-2-amino-6-(diethylamino)hexanoic acid
CID 53320301
1-dimethylsulfoniopentan-2-yl(dimethyl)sulfanium;2,4,6-trinitrobenzenesulfonate
CID 54612016
2-amino-4-(2,6-dibromo-4-nitrophenoxy)butanoic acid
CID 63033176
(2S)-2,6-diaminohexanoic acid;1-(2,3-dinitrophenyl)sulfonyl-2,3-dinitrobenzene
CID 88921694
2-amino-6-(2-nitroanilino)hexanoic acid
CID 67821509

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[bis(2-chloroethyl)amino]hexanoic acid;2,4,6-trinitrobenzenesulfonate;hydrate;hydrochloride?
The IUPAC name of (2S)-2-amino-6-[bis(2-chloroethyl)amino]hexanoic acid;2,4,6-trinitrobenzenesulfonate;hydrate;hydrochloride (CID 24839940) is (2S)-2-amino-6-[bis(2-chloroethyl)amino]hexanoic acid;2,4,6-trinitrobenzenesulfonate;hydrate;hydrochloride.
What is the SMILES notation for (2S)-2-amino-6-[bis(2-chloroethyl)amino]hexanoic acid;2,4,6-trinitrobenzenesulfonate;hydrate;hydrochloride?
The canonical SMILES for (2S)-2-amino-6-[bis(2-chloroethyl)amino]hexanoic acid;2,4,6-trinitrobenzenesulfonate;hydrate;hydrochloride is Cl.N[C@@H](CCCCN(CCCl)CCCl)C(=O)O.O.O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of (2S)-2-amino-6-[bis(2-chloroethyl)amino]hexanoic acid;2,4,6-trinitrobenzenesulfonate;hydrate;hydrochloride?
The InChIKey is GOYKMDVCVUIMEU-DXYFNVQQSA-M. The full InChI is InChI=1S/C10H20Cl2N2O2.C6H3N3O9S.ClH.H2O/c11-4-7-14(8-5-12)6-2-1-3-9(13)10(15)16;10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15;;/h9H,1-8,13H2,(H,15,16);1-2H,(H,16,17,18);1H;1H2/p-1/t9-;;;/m0.../s1.
What are the key properties of (2S)-2-amino-6-[bis(2-chloroethyl)amino]hexanoic acid;2,4,6-trinitrobenzenesulfonate;hydrate;hydrochloride?
(2S)-2-amino-6-[bis(2-chloroethyl)amino]hexanoic acid;2,4,6-trinitrobenzenesulfonate;hydrate;hydrochloride has a molecular weight of 617.83 g/mol, XLogP of 1.26, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[bis(2-chloroethyl)amino]hexanoic acid;2,4,6-trinitrobenzenesulfonate;hydrate;hydrochloride is sourced from PubChem (CID 24839940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).