sodium 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate

C14H18Cl2NNaO2 — CID 23691982

IUPACsodium 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
SMILESO=C([O-])CCCc1ccc(N(CCCl)CCCl)cc1.[Na+]
InChIInChI=1S/C14H19Cl2NO2.Na/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19;/h4-7H,1-3,8-11H2,(H,18,19);/q;+1/p-1
InChIKeyMXPCUEIEUDJYAC-UHFFFAOYSA-M
MW326.20 g/mol
LogP-0.95
Rot. Bonds9

About sodium 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate

sodium 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate (PubChem CID 23691982) has the molecular formula C14H18Cl2NNaO2 and a molecular weight of 326.20 g/mol. Its IUPAC name is sodium 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate.

Molecular Properties

Compound Namesodium 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
PubChem CID23691982
Molecular FormulaC14H18Cl2NNaO2
Molecular Weight326.20 g/mol
Exact Mass325.06
IUPAC Namesodium 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
SMILESO=C([O-])CCCc1ccc(N(CCCl)CCCl)cc1.[Na+]
InChIInChI=1S/C14H19Cl2NO2.Na/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19;/h4-7H,1-3,8-11H2,(H,18,19);/q;+1/p-1
InChIKeyMXPCUEIEUDJYAC-UHFFFAOYSA-M
XLogP-0.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 5-0.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate?
The IUPAC name of sodium 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate (CID 23691982) is sodium 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate.
What is the SMILES notation for sodium 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate?
The canonical SMILES for sodium 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate is O=C([O-])CCCc1ccc(N(CCCl)CCCl)cc1.[Na+].
What is the InChIKey of sodium 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate?
The InChIKey is MXPCUEIEUDJYAC-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19Cl2NO2.Na/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19;/h4-7H,1-3,8-11H2,(H,18,19);/q;+1/p-1.
What are the key properties of sodium 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate?
sodium 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate has a molecular weight of 326.20 g/mol, XLogP of -0.95, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate is sourced from PubChem (CID 23691982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).