(E)-2,7-bis[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3,6-dioxooct-4-enedioate

C18H30N2O8 — CID 140897773

IUPAC(E)-2,7-bis[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3,6-dioxooct-4-enedioate
SMILESC[N+](C)(C)CC(O)C(C(=O)[O-])C(=O)/C=C/C(=O)C(C(=O)[O-])C(O)C[N+](C)(C)C
InChIInChI=1S/C18H30N2O8/c1-19(2,3)9-13(23)15(17(25)26)11(21)7-8-12(22)16(18(27)28)14(24)10-20(4,5)6/h7-8,13-16,23-24H,9-10H2,1-6H3/b8-7+
InChIKeyVOKFHXSHJFITEU-BQYQJAHWSA-N
MW402.44 g/mol
LogP-4.45
Rot. Bonds12

About (E)-2,7-bis[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3,6-dioxooct-4-enedioate

(E)-2,7-bis[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3,6-dioxooct-4-enedioate (PubChem CID 140897773) has the molecular formula C18H30N2O8 and a molecular weight of 402.44 g/mol. Its IUPAC name is (E)-2,7-bis[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3,6-dioxooct-4-enedioate.

Molecular Properties

Compound Name(E)-2,7-bis[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3,6-dioxooct-4-enedioate
PubChem CID140897773
Molecular FormulaC18H30N2O8
Molecular Weight402.44 g/mol
Exact Mass402.20
IUPAC Name(E)-2,7-bis[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3,6-dioxooct-4-enedioate
SMILESC[N+](C)(C)CC(O)C(C(=O)[O-])C(=O)/C=C/C(=O)C(C(=O)[O-])C(O)C[N+](C)(C)C
InChIInChI=1S/C18H30N2O8/c1-19(2,3)9-13(23)15(17(25)26)11(21)7-8-12(22)16(18(27)28)14(24)10-20(4,5)6/h7-8,13-16,23-24H,9-10H2,1-6H3/b8-7+
InChIKeyVOKFHXSHJFITEU-BQYQJAHWSA-N
XLogP-4.45
TPSA154.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 5-4.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxopent-4-enoate
CID 23191450
2-(2-bromoacetyl)-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 19027706
2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-5-methyl-3-oxohexanoate
CID 22235187
2,3-dihydroxy-4-(trimethylazaniumyl)butanoate
CID 74335503
(2,3-dihydroxy-4-oxohex-5-enyl)-trimethylazanium
CID 88740584
(3-carboxy-2-hydroxypropyl)-trimethylazanium;4-hydroxy-4-oxobut-2-enoate
CID 75110711
[(Z)-3-carboxy-2,13-dihydroxy-4-oxohenicos-5-enyl]-trimethylazanium
CID 171905994
[(2R,3R,5S)-3-carboxy-2-hydroxy-5-methyl-4-oxoheptyl]-trimethylazanium
CID 124825802
(3-carboxy-4-cyclopropyl-2-hydroxy-4-oxobutyl)-trimethylazanium
CID 90471706
dipotassium;(2S)-2-aminobutanedioate;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 131716200
(2-hydroxy-4-oxohept-5-enyl)-trimethylazanium chloride
CID 173117652
(3-carboxy-2-hydroxy-4-oxononyl)-trimethylazanium
CID 22601733

Frequently Asked Questions

What is the IUPAC name of (E)-2,7-bis[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3,6-dioxooct-4-enedioate?
The IUPAC name of (E)-2,7-bis[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3,6-dioxooct-4-enedioate (CID 140897773) is (E)-2,7-bis[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3,6-dioxooct-4-enedioate.
What is the SMILES notation for (E)-2,7-bis[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3,6-dioxooct-4-enedioate?
The canonical SMILES for (E)-2,7-bis[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3,6-dioxooct-4-enedioate is C[N+](C)(C)CC(O)C(C(=O)[O-])C(=O)/C=C/C(=O)C(C(=O)[O-])C(O)C[N+](C)(C)C.
What is the InChIKey of (E)-2,7-bis[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3,6-dioxooct-4-enedioate?
The InChIKey is VOKFHXSHJFITEU-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H30N2O8/c1-19(2,3)9-13(23)15(17(25)26)11(21)7-8-12(22)16(18(27)28)14(24)10-20(4,5)6/h7-8,13-16,23-24H,9-10H2,1-6H3/b8-7+.
What are the key properties of (E)-2,7-bis[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3,6-dioxooct-4-enedioate?
(E)-2,7-bis[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3,6-dioxooct-4-enedioate has a molecular weight of 402.44 g/mol, XLogP of -4.45, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,7-bis[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3,6-dioxooct-4-enedioate is sourced from PubChem (CID 140897773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).