2-[2,2-diaminoethyl(ethyl)amino]pent-4-enoic acid;hydrochloride

C9H20ClN3O2 — CID 174600801

IUPAC2-[2,2-diaminoethyl(ethyl)amino]pent-4-enoic acid;hydrochloride
SMILESC=CCC(C(=O)O)N(CC)CC(N)N.Cl
InChIInChI=1S/C9H19N3O2.ClH/c1-3-5-7(9(13)14)12(4-2)6-8(10)11;/h3,7-8H,1,4-6,10-11H2,2H3,(H,13,14);1H
InChIKeyFSZFMTHNEWQVCI-UHFFFAOYSA-N
MW237.73 g/mol
LogP0.00
Rot. Bonds7

About 2-[2,2-diaminoethyl(ethyl)amino]pent-4-enoic acid;hydrochloride

2-[2,2-diaminoethyl(ethyl)amino]pent-4-enoic acid;hydrochloride (PubChem CID 174600801) has the molecular formula C9H20ClN3O2 and a molecular weight of 237.73 g/mol. Its IUPAC name is 2-[2,2-diaminoethyl(ethyl)amino]pent-4-enoic acid;hydrochloride.

Molecular Properties

Compound Name2-[2,2-diaminoethyl(ethyl)amino]pent-4-enoic acid;hydrochloride
PubChem CID174600801
Molecular FormulaC9H20ClN3O2
Molecular Weight237.73 g/mol
Exact Mass237.12
IUPAC Name2-[2,2-diaminoethyl(ethyl)amino]pent-4-enoic acid;hydrochloride
SMILESC=CCC(C(=O)O)N(CC)CC(N)N.Cl
InChIInChI=1S/C9H19N3O2.ClH/c1-3-5-7(9(13)14)12(4-2)6-8(10)11;/h3,7-8H,1,4-6,10-11H2,2H3,(H,13,14);1H
InChIKeyFSZFMTHNEWQVCI-UHFFFAOYSA-N
XLogP0.00
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-diaminoethyl(ethyl)amino]pent-4-enoic acid;hydrochloride?
The IUPAC name of 2-[2,2-diaminoethyl(ethyl)amino]pent-4-enoic acid;hydrochloride (CID 174600801) is 2-[2,2-diaminoethyl(ethyl)amino]pent-4-enoic acid;hydrochloride.
What is the SMILES notation for 2-[2,2-diaminoethyl(ethyl)amino]pent-4-enoic acid;hydrochloride?
The canonical SMILES for 2-[2,2-diaminoethyl(ethyl)amino]pent-4-enoic acid;hydrochloride is C=CCC(C(=O)O)N(CC)CC(N)N.Cl.
What is the InChIKey of 2-[2,2-diaminoethyl(ethyl)amino]pent-4-enoic acid;hydrochloride?
The InChIKey is FSZFMTHNEWQVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2.ClH/c1-3-5-7(9(13)14)12(4-2)6-8(10)11;/h3,7-8H,1,4-6,10-11H2,2H3,(H,13,14);1H.
What are the key properties of 2-[2,2-diaminoethyl(ethyl)amino]pent-4-enoic acid;hydrochloride?
2-[2,2-diaminoethyl(ethyl)amino]pent-4-enoic acid;hydrochloride has a molecular weight of 237.73 g/mol, XLogP of 0.00, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-diaminoethyl(ethyl)amino]pent-4-enoic acid;hydrochloride is sourced from PubChem (CID 174600801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).