4-[bis(2-chloroethyl)amino]butanoic acid;2,4,6-trinitrobenzenesulfonic acid

C14H18Cl2N4O11S — CID 53447219

IUPAC4-[bis(2-chloroethyl)amino]butanoic acid;2,4,6-trinitrobenzenesulfonic acid
SMILESO=C(O)CCCN(CCCl)CCCl.O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H15Cl2NO2.C6H3N3O9S/c9-3-6-11(7-4-10)5-1-2-8(12)13;10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15/h1-7H2,(H,12,13);1-2H,(H,16,17,18)
InChIKeyRTUWHVZDCCZSAZ-UHFFFAOYSA-N
MW521.29 g/mol
LogP2.29
Rot. Bonds12

About 4-[bis(2-chloroethyl)amino]butanoic acid;2,4,6-trinitrobenzenesulfonic acid

4-[bis(2-chloroethyl)amino]butanoic acid;2,4,6-trinitrobenzenesulfonic acid (PubChem CID 53447219) has the molecular formula C14H18Cl2N4O11S and a molecular weight of 521.29 g/mol. Its IUPAC name is 4-[bis(2-chloroethyl)amino]butanoic acid;2,4,6-trinitrobenzenesulfonic acid.

Molecular Properties

Compound Name4-[bis(2-chloroethyl)amino]butanoic acid;2,4,6-trinitrobenzenesulfonic acid
PubChem CID53447219
Molecular FormulaC14H18Cl2N4O11S
Molecular Weight521.29 g/mol
Exact Mass520.01
IUPAC Name4-[bis(2-chloroethyl)amino]butanoic acid;2,4,6-trinitrobenzenesulfonic acid
SMILESO=C(O)CCCN(CCCl)CCCl.O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H15Cl2NO2.C6H3N3O9S/c9-3-6-11(7-4-10)5-1-2-8(12)13;10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15/h1-7H2,(H,12,13);1-2H,(H,16,17,18)
InChIKeyRTUWHVZDCCZSAZ-UHFFFAOYSA-N
XLogP2.29
TPSA224.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.29
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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

(2S)-2-amino-6-[bis(2-chloroethyl)amino]hexanoic acid;2,4,6-trinitrobenzenesulfonate;hydrate;hydrochloride
CID 24839940
N,N-dipentyl-11-piperidin-1-ylundecan-1-amine;bis(2,4,6-trinitrobenzenesulfonic acid)
CID 131880791
2-amino-4,6-dinitrobenzenesulfonic acid
CID 130181246
4-chloro-2,6-dinitrobenzenesulfonic acid
CID 3510155
4-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]butanoic acid
CID 80742566
2-(5-carboxypentylamino)-3,5-dinitrobenzoic acid
CID 3111363
3-(3,5-dinitro-2-sulfophenyl)-2-sulfobenzoic acid
CID 130310552
4-(N,3-dimethyl-4-nitroanilino)butanoic acid
CID 43436076
nickel(2+);bis(2,4,6-trinitrobenzenesulfonate)
CID 517494
4-(N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50889630
4-[methyl-(2-methyl-4-nitrophenyl)sulfonylamino]butanoic acid
CID 43351477
4-(4-chloro-N-methyl-2-nitroanilino)butanoic acid
CID 43329711

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-chloroethyl)amino]butanoic acid;2,4,6-trinitrobenzenesulfonic acid?
The IUPAC name of 4-[bis(2-chloroethyl)amino]butanoic acid;2,4,6-trinitrobenzenesulfonic acid (CID 53447219) is 4-[bis(2-chloroethyl)amino]butanoic acid;2,4,6-trinitrobenzenesulfonic acid.
What is the SMILES notation for 4-[bis(2-chloroethyl)amino]butanoic acid;2,4,6-trinitrobenzenesulfonic acid?
The canonical SMILES for 4-[bis(2-chloroethyl)amino]butanoic acid;2,4,6-trinitrobenzenesulfonic acid is O=C(O)CCCN(CCCl)CCCl.O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[bis(2-chloroethyl)amino]butanoic acid;2,4,6-trinitrobenzenesulfonic acid?
The InChIKey is RTUWHVZDCCZSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15Cl2NO2.C6H3N3O9S/c9-3-6-11(7-4-10)5-1-2-8(12)13;10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15/h1-7H2,(H,12,13);1-2H,(H,16,17,18).
What are the key properties of 4-[bis(2-chloroethyl)amino]butanoic acid;2,4,6-trinitrobenzenesulfonic acid?
4-[bis(2-chloroethyl)amino]butanoic acid;2,4,6-trinitrobenzenesulfonic acid has a molecular weight of 521.29 g/mol, XLogP of 2.29, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-chloroethyl)amino]butanoic acid;2,4,6-trinitrobenzenesulfonic acid is sourced from PubChem (CID 53447219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).