(2,5-dicarboxy-9-methoxy-4,4,7,7,8,8-hexamethyl-9-oxonon-1-en-5-yl)-methylidyneazanium

C19H30NO6+ — CID 163987235

IUPAC(2,5-dicarboxy-9-methoxy-4,4,7,7,8,8-hexamethyl-9-oxonon-1-en-5-yl)-methylidyneazanium
SMILESC#[N+]C(CC(C)(C)C(C)(C)C(=O)OC)(C(=O)O)C(C)(C)CC(=C)C(=O)O
InChIInChI=1S/C19H29NO6/c1-12(13(21)22)10-16(2,3)19(20-8,14(23)24)11-17(4,5)18(6,7)15(25)26-9/h8H,1,10-11H2,2-7,9H3,(H-,21,22,23,24)/p+1
InChIKeyKEAAEKPQSZAVBT-UHFFFAOYSA-O
MW368.45 g/mol
LogP3.45
Rot. Bonds9

About (2,5-dicarboxy-9-methoxy-4,4,7,7,8,8-hexamethyl-9-oxonon-1-en-5-yl)-methylidyneazanium

(2,5-dicarboxy-9-methoxy-4,4,7,7,8,8-hexamethyl-9-oxonon-1-en-5-yl)-methylidyneazanium (PubChem CID 163987235) has the molecular formula C19H30NO6+ and a molecular weight of 368.45 g/mol. Its IUPAC name is (2,5-dicarboxy-9-methoxy-4,4,7,7,8,8-hexamethyl-9-oxonon-1-en-5-yl)-methylidyneazanium.

Molecular Properties

Compound Name(2,5-dicarboxy-9-methoxy-4,4,7,7,8,8-hexamethyl-9-oxonon-1-en-5-yl)-methylidyneazanium
PubChem CID163987235
Molecular FormulaC19H30NO6+
Molecular Weight368.45 g/mol
Exact Mass368.21
IUPAC Name(2,5-dicarboxy-9-methoxy-4,4,7,7,8,8-hexamethyl-9-oxonon-1-en-5-yl)-methylidyneazanium
SMILESC#[N+]C(CC(C)(C)C(C)(C)C(=O)OC)(C(=O)O)C(C)(C)CC(=C)C(=O)O
InChIInChI=1S/C19H29NO6/c1-12(13(21)22)10-16(2,3)19(20-8,14(23)24)11-17(4,5)18(6,7)15(25)26-9/h8H,1,10-11H2,2-7,9H3,(H-,21,22,23,24)/p+1
InChIKeyKEAAEKPQSZAVBT-UHFFFAOYSA-O
XLogP3.45
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dicarboxy-9-methoxy-4,4,7,7,8,8-hexamethyl-9-oxonon-1-en-5-yl)-methylidyneazanium?
The IUPAC name of (2,5-dicarboxy-9-methoxy-4,4,7,7,8,8-hexamethyl-9-oxonon-1-en-5-yl)-methylidyneazanium (CID 163987235) is (2,5-dicarboxy-9-methoxy-4,4,7,7,8,8-hexamethyl-9-oxonon-1-en-5-yl)-methylidyneazanium.
What is the SMILES notation for (2,5-dicarboxy-9-methoxy-4,4,7,7,8,8-hexamethyl-9-oxonon-1-en-5-yl)-methylidyneazanium?
The canonical SMILES for (2,5-dicarboxy-9-methoxy-4,4,7,7,8,8-hexamethyl-9-oxonon-1-en-5-yl)-methylidyneazanium is C#[N+]C(CC(C)(C)C(C)(C)C(=O)OC)(C(=O)O)C(C)(C)CC(=C)C(=O)O.
What is the InChIKey of (2,5-dicarboxy-9-methoxy-4,4,7,7,8,8-hexamethyl-9-oxonon-1-en-5-yl)-methylidyneazanium?
The InChIKey is KEAAEKPQSZAVBT-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H29NO6/c1-12(13(21)22)10-16(2,3)19(20-8,14(23)24)11-17(4,5)18(6,7)15(25)26-9/h8H,1,10-11H2,2-7,9H3,(H-,21,22,23,24)/p+1.
What are the key properties of (2,5-dicarboxy-9-methoxy-4,4,7,7,8,8-hexamethyl-9-oxonon-1-en-5-yl)-methylidyneazanium?
(2,5-dicarboxy-9-methoxy-4,4,7,7,8,8-hexamethyl-9-oxonon-1-en-5-yl)-methylidyneazanium has a molecular weight of 368.45 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dicarboxy-9-methoxy-4,4,7,7,8,8-hexamethyl-9-oxonon-1-en-5-yl)-methylidyneazanium is sourced from PubChem (CID 163987235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).