[(Z)-[3-[(6-cyclopropyl-1-hydroxypyridin-1-ium-2-carbonyl)amino]-4-ethoxy-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-methylidyneazanium

C19H20N4O3+2 — CID 170356215

IUPAC[(Z)-[3-[(6-cyclopropyl-1-hydroxypyridin-1-ium-2-carbonyl)amino]-4-ethoxy-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-methylidyneazanium
SMILES[H]/N=C1\C=C(OCC)C(NC(=O)c2cccc(C3CC3)[n+]2O)=C\C1=C\[N+]#C
InChIInChI=1S/C19H19N4O3/c1-3-26-18-10-14(20)13(11-21-2)9-15(18)22-19(24)17-6-4-5-16(23(17)25)12-7-8-12/h2,4-6,9-12,20H,3,7-8H2,1H3,(H-,22,24,25)/q+1/p+1/b13-11-,20-14+
InChIKeySXSMMDOEQAFLMY-HAGWQPGGSA-O
MW352.39 g/mol
LogP2.50
Rot. Bonds5

About [(Z)-[3-[(6-cyclopropyl-1-hydroxypyridin-1-ium-2-carbonyl)amino]-4-ethoxy-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-methylidyneazanium

[(Z)-[3-[(6-cyclopropyl-1-hydroxypyridin-1-ium-2-carbonyl)amino]-4-ethoxy-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-methylidyneazanium (PubChem CID 170356215) has the molecular formula C19H20N4O3+2 and a molecular weight of 352.39 g/mol. Its IUPAC name is [(Z)-[3-[(6-cyclopropyl-1-hydroxypyridin-1-ium-2-carbonyl)amino]-4-ethoxy-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-methylidyneazanium.

Molecular Properties

Compound Name[(Z)-[3-[(6-cyclopropyl-1-hydroxypyridin-1-ium-2-carbonyl)amino]-4-ethoxy-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-methylidyneazanium
PubChem CID170356215
Molecular FormulaC19H20N4O3+2
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name[(Z)-[3-[(6-cyclopropyl-1-hydroxypyridin-1-ium-2-carbonyl)amino]-4-ethoxy-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-methylidyneazanium
SMILES[H]/N=C1\C=C(OCC)C(NC(=O)c2cccc(C3CC3)[n+]2O)=C\C1=C\[N+]#C
InChIInChI=1S/C19H19N4O3/c1-3-26-18-10-14(20)13(11-21-2)9-15(18)22-19(24)17-6-4-5-16(23(17)25)12-7-8-12/h2,4-6,9-12,20H,3,7-8H2,1H3,(H-,22,24,25)/q+1/p+1/b13-11-,20-14+
InChIKeySXSMMDOEQAFLMY-HAGWQPGGSA-O
XLogP2.50
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[3-[(6-cyclopropyl-1-hydroxypyridin-1-ium-2-carbonyl)amino]-4-ethoxy-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-methylidyneazanium?
The IUPAC name of [(Z)-[3-[(6-cyclopropyl-1-hydroxypyridin-1-ium-2-carbonyl)amino]-4-ethoxy-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-methylidyneazanium (CID 170356215) is [(Z)-[3-[(6-cyclopropyl-1-hydroxypyridin-1-ium-2-carbonyl)amino]-4-ethoxy-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-methylidyneazanium.
What is the SMILES notation for [(Z)-[3-[(6-cyclopropyl-1-hydroxypyridin-1-ium-2-carbonyl)amino]-4-ethoxy-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-methylidyneazanium?
The canonical SMILES for [(Z)-[3-[(6-cyclopropyl-1-hydroxypyridin-1-ium-2-carbonyl)amino]-4-ethoxy-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-methylidyneazanium is [H]/N=C1\C=C(OCC)C(NC(=O)c2cccc(C3CC3)[n+]2O)=C\C1=C\[N+]#C.
What is the InChIKey of [(Z)-[3-[(6-cyclopropyl-1-hydroxypyridin-1-ium-2-carbonyl)amino]-4-ethoxy-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-methylidyneazanium?
The InChIKey is SXSMMDOEQAFLMY-HAGWQPGGSA-O. The full InChI is InChI=1S/C19H19N4O3/c1-3-26-18-10-14(20)13(11-21-2)9-15(18)22-19(24)17-6-4-5-16(23(17)25)12-7-8-12/h2,4-6,9-12,20H,3,7-8H2,1H3,(H-,22,24,25)/q+1/p+1/b13-11-,20-14+.
What are the key properties of [(Z)-[3-[(6-cyclopropyl-1-hydroxypyridin-1-ium-2-carbonyl)amino]-4-ethoxy-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-methylidyneazanium?
[(Z)-[3-[(6-cyclopropyl-1-hydroxypyridin-1-ium-2-carbonyl)amino]-4-ethoxy-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-methylidyneazanium has a molecular weight of 352.39 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[3-[(6-cyclopropyl-1-hydroxypyridin-1-ium-2-carbonyl)amino]-4-ethoxy-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-methylidyneazanium is sourced from PubChem (CID 170356215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).