[(1E,3E,5E)-6-carboxyhexa-1,3,5-trienyl]azanium

C7H10NO2+ — CID 102098787

IUPAC[(1E,3E,5E)-6-carboxyhexa-1,3,5-trienyl]azanium
SMILES[NH3+]/C=C/C=C/C=C/C(=O)O
InChIInChI=1S/C7H9NO2/c8-6-4-2-1-3-5-7(9)10/h1-6H,8H2,(H,9,10)/p+1/b2-1+,5-3+,6-4+
InChIKeyVGROHUJJDQUAGQ-CRQXNEITSA-O
MW140.16 g/mol
LogP-0.06
Rot. Bonds3

About [(1E,3E,5E)-6-carboxyhexa-1,3,5-trienyl]azanium

[(1E,3E,5E)-6-carboxyhexa-1,3,5-trienyl]azanium (PubChem CID 102098787) has the molecular formula C7H10NO2+ and a molecular weight of 140.16 g/mol. Its IUPAC name is [(1E,3E,5E)-6-carboxyhexa-1,3,5-trienyl]azanium.

Molecular Properties

Compound Name[(1E,3E,5E)-6-carboxyhexa-1,3,5-trienyl]azanium
PubChem CID102098787
Molecular FormulaC7H10NO2+
Molecular Weight140.16 g/mol
Exact Mass140.07
IUPAC Name[(1E,3E,5E)-6-carboxyhexa-1,3,5-trienyl]azanium
SMILES[NH3+]/C=C/C=C/C=C/C(=O)O
InChIInChI=1S/C7H9NO2/c8-6-4-2-1-3-5-7(9)10/h1-6H,8H2,(H,9,10)/p+1/b2-1+,5-3+,6-4+
InChIKeyVGROHUJJDQUAGQ-CRQXNEITSA-O
XLogP-0.06
TPSA64.94 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.16
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-(1,6-13C2)hexa-2,4-dienedioic acid
CID 101364163
hexa-2,4-dienedioic acid
CID 310
(2Z,4E)-6-oxohexa-2,4-dienoic acid
CID 89003386
(2E,4E,6E,8E,10E,12E)-14-oxotetradeca-2,4,6,8,10,12-hexaenoic acid
CID 10036819
(2E,4E,6E)-7-aminohepta-2,4,6-trienoic acid
CID 101066529
(2Z,4Z)-6-hydroxyhepta-2,4,6-trienoic acid
CID 88992940
(2E,4E)-hexa-2,4-dienoic acid;hydrogen peroxide
CID 22237716
6-oxohepta-2,4-dienedioic acid
CID 54423435
ethanol;(2E,4E)-hexa-2,4-dienedioic acid
CID 174832152
hexacosapotassium;tris(hexa-2,4-dienoic acid)
CID 173324398
bis((2E,4E)-hexa-2,4-dienoic acid);hydrate
CID 175549543
henhexacontapotassium;hexakis(hexa-2,4-dienoic acid)
CID 173299279

Frequently Asked Questions

What is the IUPAC name of [(1E,3E,5E)-6-carboxyhexa-1,3,5-trienyl]azanium?
The IUPAC name of [(1E,3E,5E)-6-carboxyhexa-1,3,5-trienyl]azanium (CID 102098787) is [(1E,3E,5E)-6-carboxyhexa-1,3,5-trienyl]azanium.
What is the SMILES notation for [(1E,3E,5E)-6-carboxyhexa-1,3,5-trienyl]azanium?
The canonical SMILES for [(1E,3E,5E)-6-carboxyhexa-1,3,5-trienyl]azanium is [NH3+]/C=C/C=C/C=C/C(=O)O.
What is the InChIKey of [(1E,3E,5E)-6-carboxyhexa-1,3,5-trienyl]azanium?
The InChIKey is VGROHUJJDQUAGQ-CRQXNEITSA-O. The full InChI is InChI=1S/C7H9NO2/c8-6-4-2-1-3-5-7(9)10/h1-6H,8H2,(H,9,10)/p+1/b2-1+,5-3+,6-4+.
What are the key properties of [(1E,3E,5E)-6-carboxyhexa-1,3,5-trienyl]azanium?
[(1E,3E,5E)-6-carboxyhexa-1,3,5-trienyl]azanium has a molecular weight of 140.16 g/mol, XLogP of -0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E,5E)-6-carboxyhexa-1,3,5-trienyl]azanium is sourced from PubChem (CID 102098787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).