sodium;2-[bis(1-aminoethyl)amino]pent-4-enoic acid;hydride

C9H20N3NaO2 — CID 173395037

IUPACsodium;2-[bis(1-aminoethyl)amino]pent-4-enoic acid;hydride
SMILESC=CCC(C(=O)O)N(C(C)N)C(C)N.[H-].[Na+]
InChIInChI=1S/C9H19N3O2.Na.H/c1-4-5-8(9(13)14)12(6(2)10)7(3)11;;/h4,6-8H,1,5,10-11H2,2-3H3,(H,13,14);;/q;+1;-1
InChIKeyYPPQLFPQDDGDGN-UHFFFAOYSA-N
MW225.27 g/mol
LogP-2.96
Rot. Bonds6

About sodium;2-[bis(1-aminoethyl)amino]pent-4-enoic acid;hydride

sodium;2-[bis(1-aminoethyl)amino]pent-4-enoic acid;hydride (PubChem CID 173395037) has the molecular formula C9H20N3NaO2 and a molecular weight of 225.27 g/mol. Its IUPAC name is sodium;2-[bis(1-aminoethyl)amino]pent-4-enoic acid;hydride.

Molecular Properties

Compound Namesodium;2-[bis(1-aminoethyl)amino]pent-4-enoic acid;hydride
PubChem CID173395037
Molecular FormulaC9H20N3NaO2
Molecular Weight225.27 g/mol
Exact Mass225.15
IUPAC Namesodium;2-[bis(1-aminoethyl)amino]pent-4-enoic acid;hydride
SMILESC=CCC(C(=O)O)N(C(C)N)C(C)N.[H-].[Na+]
InChIInChI=1S/C9H19N3O2.Na.H/c1-4-5-8(9(13)14)12(6(2)10)7(3)11;;/h4,6-8H,1,5,10-11H2,2-3H3,(H,13,14);;/q;+1;-1
InChIKeyYPPQLFPQDDGDGN-UHFFFAOYSA-N
XLogP-2.96
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 5-2.96
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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Related Compounds

2-[[Propyl(2,2,2-trifluoroethyl)carbamoyl]amino]pent-4-enoic acid
CID 81771604
2-[[Propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]pent-4-enoic acid
CID 81771641
2-(Diethylamino)pent-4-enoic acid
CID 79006860
2-(Propan-2-ylamino)pent-4-enoic acid
CID 81773050
3-Amino-2-[1-aminoethyl(prop-2-enyl)amino]butanoic acid
CID 87059532
2-[Bis(2-aminoethyl)amino]pent-4-enoic acid
CID 87084461
2-[Bis(1-aminoethyl)amino]pent-4-enoic acid
CID 87084462
2-Amino-2-(trimethylazaniumyl)pent-4-enoate
CID 87196061
2-[Bis(1-aminoethyl)amino]pent-4-enoic acid;hydrochloride
CID 87276237
2-[Bis(2-aminoethyl)amino]pent-4-enoic acid;hydrochloride
CID 87276238
Acetic acid;2-amino-2-[dimethyl(pent-4-en-2-yl)azaniumyl]propanoate
CID 88004899
2-[Bis(aminomethyl)amino]pent-4-enoic acid
CID 88104040

Frequently Asked Questions

What is the IUPAC name of sodium;2-[bis(1-aminoethyl)amino]pent-4-enoic acid;hydride?
The IUPAC name of sodium;2-[bis(1-aminoethyl)amino]pent-4-enoic acid;hydride (CID 173395037) is sodium;2-[bis(1-aminoethyl)amino]pent-4-enoic acid;hydride.
What is the SMILES notation for sodium;2-[bis(1-aminoethyl)amino]pent-4-enoic acid;hydride?
The canonical SMILES for sodium;2-[bis(1-aminoethyl)amino]pent-4-enoic acid;hydride is C=CCC(C(=O)O)N(C(C)N)C(C)N.[H-].[Na+].
What is the InChIKey of sodium;2-[bis(1-aminoethyl)amino]pent-4-enoic acid;hydride?
The InChIKey is YPPQLFPQDDGDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2.Na.H/c1-4-5-8(9(13)14)12(6(2)10)7(3)11;;/h4,6-8H,1,5,10-11H2,2-3H3,(H,13,14);;/q;+1;-1.
What are the key properties of sodium;2-[bis(1-aminoethyl)amino]pent-4-enoic acid;hydride?
sodium;2-[bis(1-aminoethyl)amino]pent-4-enoic acid;hydride has a molecular weight of 225.27 g/mol, XLogP of -2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[bis(1-aminoethyl)amino]pent-4-enoic acid;hydride is sourced from PubChem (CID 173395037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).