2-[(3-ethyl-1-methylimidazo[4,5-b]phenazin-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium

C25H22N5O+ — CID 3698023

IUPAC2-[(3-ethyl-1-methylimidazo[4,5-b]phenazin-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium
SMILESCCN1C(=Cc2oc3ccccc3[n+]2C)N(C)c2cc3nc4ccccc4nc3cc21
InChIInChI=1S/C25H22N5O/c1-4-30-22-14-19-18(26-16-9-5-6-10-17(16)27-19)13-21(22)28(2)24(30)15-25-29(3)20-11-7-8-12-23(20)31-25/h5-15H,4H2,1-3H3/q+1
InChIKeyZXIINUNSQHDUPO-UHFFFAOYSA-N
MW408.49 g/mol
LogP4.63
Rot. Bonds2

About 2-[(3-ethyl-1-methylimidazo[4,5-b]phenazin-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium

2-[(3-ethyl-1-methylimidazo[4,5-b]phenazin-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium (PubChem CID 3698023) has the molecular formula C25H22N5O+ and a molecular weight of 408.49 g/mol. Its IUPAC name is 2-[(3-ethyl-1-methylimidazo[4,5-b]phenazin-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium.

Molecular Properties

Compound Name2-[(3-ethyl-1-methylimidazo[4,5-b]phenazin-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium
PubChem CID3698023
Molecular FormulaC25H22N5O+
Molecular Weight408.49 g/mol
Exact Mass408.18
IUPAC Name2-[(3-ethyl-1-methylimidazo[4,5-b]phenazin-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium
SMILESCCN1C(=Cc2oc3ccccc3[n+]2C)N(C)c2cc3nc4ccccc4nc3cc21
InChIInChI=1S/C25H22N5O/c1-4-30-22-14-19-18(26-16-9-5-6-10-17(16)27-19)13-21(22)28(2)24(30)15-25-29(3)20-11-7-8-12-23(20)31-25/h5-15H,4H2,1-3H3/q+1
InChIKeyZXIINUNSQHDUPO-UHFFFAOYSA-N
XLogP4.63
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[(3-ethyl-1-methylimidazo[4,5-b]phenazin-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium with MolForge

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Related Compounds

2-[(E)-(3-ethyl-1,3-thiazolidin-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium iodide
CID 135882348
2-[(E)-3-[5,6-dichloro-1,3-bis[[4-(chloromethyl)phenyl]methyl]benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium
CID 20686611
2-[5-ethyl-7-(2-hydroxyethyl)quinoxalino[2,3-b]phenazin-7-ium-14-yl]ethanol
CID 58997757
(2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1,3-benzoxazole
CID 14121356
(2Z)-3-methyl-2-[(2Z)-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazole iodide
CID 158733359
2-[(E,3Z)-3-(5-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride
CID 90666957
3-[(2E)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propane-1-sulfonate
CID 6537994
4-[5,6-dichloro-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]butane-1-sulfonate
CID 71401346
2-[2-[[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)propyl]benzimidazol-2-ylidene]methyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonic acid
CID 74064920
(4Z)-4-[(3-benzyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-3-benzylsulfanyl-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]cyclobut-2-en-1-one
CID 153467470
3-[2-[(E)-[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)propyl]benzimidazol-2-ylidene]methyl]-6-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid
CID 20726511
3-[2-[(E)-[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)propyl]benzimidazol-2-ylidene]methyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid
CID 21043468

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-1-methylimidazo[4,5-b]phenazin-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium?
The IUPAC name of 2-[(3-ethyl-1-methylimidazo[4,5-b]phenazin-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium (CID 3698023) is 2-[(3-ethyl-1-methylimidazo[4,5-b]phenazin-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium.
What is the SMILES notation for 2-[(3-ethyl-1-methylimidazo[4,5-b]phenazin-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium?
The canonical SMILES for 2-[(3-ethyl-1-methylimidazo[4,5-b]phenazin-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium is CCN1C(=Cc2oc3ccccc3[n+]2C)N(C)c2cc3nc4ccccc4nc3cc21.
What is the InChIKey of 2-[(3-ethyl-1-methylimidazo[4,5-b]phenazin-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium?
The InChIKey is ZXIINUNSQHDUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N5O/c1-4-30-22-14-19-18(26-16-9-5-6-10-17(16)27-19)13-21(22)28(2)24(30)15-25-29(3)20-11-7-8-12-23(20)31-25/h5-15H,4H2,1-3H3/q+1.
What are the key properties of 2-[(3-ethyl-1-methylimidazo[4,5-b]phenazin-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium?
2-[(3-ethyl-1-methylimidazo[4,5-b]phenazin-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium has a molecular weight of 408.49 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-1-methylimidazo[4,5-b]phenazin-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium is sourced from PubChem (CID 3698023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).