bis((E)-but-2-enedioic acid);quinolin-1-ium

C17H16NO8+ — CID 11602969

IUPACbis((E)-but-2-enedioic acid);quinolin-1-ium
SMILESO=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.c1ccc2[nH+]cccc2c1
InChIInChI=1S/C9H7N.2C4H4O4/c1-2-6-9-8(4-1)5-3-7-10-9;2*5-3(6)1-2-4(7)8/h1-7H;2*1-2H,(H,5,6)(H,7,8)/p+1/b;2*2-1+
InChIKeyKUDARRQTFOYWGE-LVEZLNDCSA-O
MW362.31 g/mol
LogP1.08
Rot. Bonds4

About bis((E)-but-2-enedioic acid);quinolin-1-ium

bis((E)-but-2-enedioic acid);quinolin-1-ium (PubChem CID 11602969) has the molecular formula C17H16NO8+ and a molecular weight of 362.31 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);quinolin-1-ium.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);quinolin-1-ium
PubChem CID11602969
Molecular FormulaC17H16NO8+
Molecular Weight362.31 g/mol
Exact Mass362.09
IUPAC Namebis((E)-but-2-enedioic acid);quinolin-1-ium
SMILESO=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.c1ccc2[nH+]cccc2c1
InChIInChI=1S/C9H7N.2C4H4O4/c1-2-6-9-8(4-1)5-3-7-10-9;2*5-3(6)1-2-4(7)8/h1-7H;2*1-2H,(H,5,6)(H,7,8)/p+1/b;2*2-1+
InChIKeyKUDARRQTFOYWGE-LVEZLNDCSA-O
XLogP1.08
TPSA163.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butanedioate;bis(quinolin-1-ium)
CID 11538076
(Z)-but-2-enedioic acid;toluene;hydrochloride
CID 174592168
aniline;but-2-enedioic acid
CID 160758978
(E)-4-indol-1-yl-4-oxobut-2-enoic acid
CID 1201177
but-2-enedioic acid;isoquinoline
CID 66628488
1H-benzimidazol-3-ium;(Z)-4-hydroxy-4-oxobut-2-enoate
CID 139048844
(E)-but-2-enedioic acid;N,N-diphenylaniline
CID 139301590
(Z)-but-2-enedioic acid;bis(diphenylphosphane)
CID 172683592
4-(naphthalen-2-ylamino)-4-oxobut-2-enoic acid
CID 740391
(Z)-4-anilino-4-oxobut-2-enoic acid;lanthanum
CID 175590215
λ2-plumbane;4-oxo-4-phenylbut-2-enoic acid
CID 173413891
(Z)-but-2-enedioic acid;styrene
CID 67731875

Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);quinolin-1-ium?
The IUPAC name of bis((E)-but-2-enedioic acid);quinolin-1-ium (CID 11602969) is bis((E)-but-2-enedioic acid);quinolin-1-ium.
What is the SMILES notation for bis((E)-but-2-enedioic acid);quinolin-1-ium?
The canonical SMILES for bis((E)-but-2-enedioic acid);quinolin-1-ium is O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.c1ccc2[nH+]cccc2c1.
What is the InChIKey of bis((E)-but-2-enedioic acid);quinolin-1-ium?
The InChIKey is KUDARRQTFOYWGE-LVEZLNDCSA-O. The full InChI is InChI=1S/C9H7N.2C4H4O4/c1-2-6-9-8(4-1)5-3-7-10-9;2*5-3(6)1-2-4(7)8/h1-7H;2*1-2H,(H,5,6)(H,7,8)/p+1/b;2*2-1+.
What are the key properties of bis((E)-but-2-enedioic acid);quinolin-1-ium?
bis((E)-but-2-enedioic acid);quinolin-1-ium has a molecular weight of 362.31 g/mol, XLogP of 1.08, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);quinolin-1-ium is sourced from PubChem (CID 11602969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).