sodium 2-[bis(2-aminoethyl)amino]pent-4-enoate

C9H18N3NaO2 — CID 88624736

IUPACsodium 2-[bis(2-aminoethyl)amino]pent-4-enoate
SMILESC=CCC(C(=O)[O-])N(CCN)CCN.[Na+]
InChIInChI=1S/C9H19N3O2.Na/c1-2-3-8(9(13)14)12(6-4-10)7-5-11;/h2,8H,1,3-7,10-11H2,(H,13,14);/q;+1/p-1
InChIKeyCHWZDUPVEVPQKD-UHFFFAOYSA-M
MW223.25 g/mol
LogP-5.10
Rot. Bonds8

About sodium 2-[bis(2-aminoethyl)amino]pent-4-enoate

sodium 2-[bis(2-aminoethyl)amino]pent-4-enoate (PubChem CID 88624736) has the molecular formula C9H18N3NaO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is sodium 2-[bis(2-aminoethyl)amino]pent-4-enoate.

Molecular Properties

Compound Namesodium 2-[bis(2-aminoethyl)amino]pent-4-enoate
PubChem CID88624736
Molecular FormulaC9H18N3NaO2
Molecular Weight223.25 g/mol
Exact Mass223.13
IUPAC Namesodium 2-[bis(2-aminoethyl)amino]pent-4-enoate
SMILESC=CCC(C(=O)[O-])N(CCN)CCN.[Na+]
InChIInChI=1S/C9H19N3O2.Na/c1-2-3-8(9(13)14)12(6-4-10)7-5-11;/h2,8H,1,3-7,10-11H2,(H,13,14);/q;+1/p-1
InChIKeyCHWZDUPVEVPQKD-UHFFFAOYSA-M
XLogP-5.10
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 5-5.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[bis(2-aminoethyl)amino]pent-4-enoate?
The IUPAC name of sodium 2-[bis(2-aminoethyl)amino]pent-4-enoate (CID 88624736) is sodium 2-[bis(2-aminoethyl)amino]pent-4-enoate.
What is the SMILES notation for sodium 2-[bis(2-aminoethyl)amino]pent-4-enoate?
The canonical SMILES for sodium 2-[bis(2-aminoethyl)amino]pent-4-enoate is C=CCC(C(=O)[O-])N(CCN)CCN.[Na+].
What is the InChIKey of sodium 2-[bis(2-aminoethyl)amino]pent-4-enoate?
The InChIKey is CHWZDUPVEVPQKD-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H19N3O2.Na/c1-2-3-8(9(13)14)12(6-4-10)7-5-11;/h2,8H,1,3-7,10-11H2,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 2-[bis(2-aminoethyl)amino]pent-4-enoate?
sodium 2-[bis(2-aminoethyl)amino]pent-4-enoate has a molecular weight of 223.25 g/mol, XLogP of -5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[bis(2-aminoethyl)amino]pent-4-enoate is sourced from PubChem (CID 88624736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).