3-[2-[2-(3-azaniumylpropoxy)ethoxy]ethoxy]propylazanium;(Z)-but-2-enedioic acid

C14H30N2O7+2 — CID 142314539

IUPAC3-[2-[2-(3-azaniumylpropoxy)ethoxy]ethoxy]propylazanium;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.[NH3+]CCCOCCOCCOCCC[NH3+]
InChIInChI=1S/C10H24N2O3.C4H4O4/c11-3-1-5-13-7-9-15-10-8-14-6-2-4-12;5-3(6)1-2-4(7)8/h1-12H2;1-2H,(H,5,6)(H,7,8)/p+2/b;2-1-
InChIKeyAHCLXVDSJKEGCO-BTJKTKAUSA-P
MW338.40 g/mol
LogP-1.99
Rot. Bonds14

About 3-[2-[2-(3-azaniumylpropoxy)ethoxy]ethoxy]propylazanium;(Z)-but-2-enedioic acid

3-[2-[2-(3-azaniumylpropoxy)ethoxy]ethoxy]propylazanium;(Z)-but-2-enedioic acid (PubChem CID 142314539) has the molecular formula C14H30N2O7+2 and a molecular weight of 338.40 g/mol. Its IUPAC name is 3-[2-[2-(3-azaniumylpropoxy)ethoxy]ethoxy]propylazanium;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name3-[2-[2-(3-azaniumylpropoxy)ethoxy]ethoxy]propylazanium;(Z)-but-2-enedioic acid
PubChem CID142314539
Molecular FormulaC14H30N2O7+2
Molecular Weight338.40 g/mol
Exact Mass338.20
IUPAC Name3-[2-[2-(3-azaniumylpropoxy)ethoxy]ethoxy]propylazanium;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.[NH3+]CCCOCCOCCOCCC[NH3+]
InChIInChI=1S/C10H24N2O3.C4H4O4/c11-3-1-5-13-7-9-15-10-8-14-6-2-4-12;5-3(6)1-2-4(7)8/h1-12H2;1-2H,(H,5,6)(H,7,8)/p+2/b;2-1-
InChIKeyAHCLXVDSJKEGCO-BTJKTKAUSA-P
XLogP-1.99
TPSA157.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 5-1.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propoxy]-4-oxobut-2-enoic acid
CID 138497393
4-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobut-2-enoic acid
CID 57356593
4-(2-decoxyethoxy)-4-oxobut-2-enoic acid
CID 154239717
(Z)-4-(2-octadecoxyethoxy)-4-oxobut-2-enoic acid
CID 139634873
(Z)-but-2-enedioic acid;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanol
CID 88505451
(Z)-4-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobut-2-enoic acid
CID 88739197
5-[2-(2-hydroxyethoxy)ethoxy]pent-2-enoic acid
CID 175090544
(Z)-4-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]oxy-4-oxobut-2-enoic acid
CID 118402520
4-[[(E)-3-carboxyprop-2-enoyl]-hydroxyamino]butylazanium
CID 140608961
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
5-[[(E)-3-carboxyprop-2-enoyl]-hydroxyamino]pentylazanium
CID 140608959
2-[2-[2-(2-undec-10-enoxyethoxy)ethoxy]ethoxy]acetic acid
CID 45275900

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3-azaniumylpropoxy)ethoxy]ethoxy]propylazanium;(Z)-but-2-enedioic acid?
The IUPAC name of 3-[2-[2-(3-azaniumylpropoxy)ethoxy]ethoxy]propylazanium;(Z)-but-2-enedioic acid (CID 142314539) is 3-[2-[2-(3-azaniumylpropoxy)ethoxy]ethoxy]propylazanium;(Z)-but-2-enedioic acid.
What is the SMILES notation for 3-[2-[2-(3-azaniumylpropoxy)ethoxy]ethoxy]propylazanium;(Z)-but-2-enedioic acid?
The canonical SMILES for 3-[2-[2-(3-azaniumylpropoxy)ethoxy]ethoxy]propylazanium;(Z)-but-2-enedioic acid is O=C(O)/C=C\C(=O)O.[NH3+]CCCOCCOCCOCCC[NH3+].
What is the InChIKey of 3-[2-[2-(3-azaniumylpropoxy)ethoxy]ethoxy]propylazanium;(Z)-but-2-enedioic acid?
The InChIKey is AHCLXVDSJKEGCO-BTJKTKAUSA-P. The full InChI is InChI=1S/C10H24N2O3.C4H4O4/c11-3-1-5-13-7-9-15-10-8-14-6-2-4-12;5-3(6)1-2-4(7)8/h1-12H2;1-2H,(H,5,6)(H,7,8)/p+2/b;2-1-.
What are the key properties of 3-[2-[2-(3-azaniumylpropoxy)ethoxy]ethoxy]propylazanium;(Z)-but-2-enedioic acid?
3-[2-[2-(3-azaniumylpropoxy)ethoxy]ethoxy]propylazanium;(Z)-but-2-enedioic acid has a molecular weight of 338.40 g/mol, XLogP of -1.99, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3-azaniumylpropoxy)ethoxy]ethoxy]propylazanium;(Z)-but-2-enedioic acid is sourced from PubChem (CID 142314539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).