(5-aminobenzo[a]phenoxazin-9-ylidene)-dimethylazanium chloride

C18H16ClN3O — CID 13111559

IUPAC(5-aminobenzo[a]phenoxazin-9-ylidene)-dimethylazanium chloride
SMILESC[N+](C)=c1ccc2nc3c(cc(N)c4ccccc43)oc-2c1.[Cl-]
InChIInChI=1S/C18H15N3O.ClH/c1-21(2)11-7-8-15-16(9-11)22-17-10-14(19)12-5-3-4-6-13(12)18(17)20-15;/h3-10,19H,1-2H3;1H
InChIKeyYYUXKMPVHZJDEQ-UHFFFAOYSA-N
MW325.80 g/mol
LogP-0.30
Rot. Bonds

About (5-aminobenzo[a]phenoxazin-9-ylidene)-dimethylazanium chloride

(5-aminobenzo[a]phenoxazin-9-ylidene)-dimethylazanium chloride (PubChem CID 13111559) has the molecular formula C18H16ClN3O and a molecular weight of 325.80 g/mol. Its IUPAC name is (5-aminobenzo[a]phenoxazin-9-ylidene)-dimethylazanium chloride.

Molecular Properties

Compound Name(5-aminobenzo[a]phenoxazin-9-ylidene)-dimethylazanium chloride
PubChem CID13111559
Molecular FormulaC18H16ClN3O
Molecular Weight325.80 g/mol
Exact Mass325.10
IUPAC Name(5-aminobenzo[a]phenoxazin-9-ylidene)-dimethylazanium chloride
SMILESC[N+](C)=c1ccc2nc3c(cc(N)c4ccccc43)oc-2c1.[Cl-]
InChIInChI=1S/C18H15N3O.ClH/c1-21(2)11-7-8-15-16(9-11)22-17-10-14(19)12-5-3-4-6-13(12)18(17)20-15;/h3-10,19H,1-2H3;1H
InChIKeyYYUXKMPVHZJDEQ-UHFFFAOYSA-N
XLogP-0.30
TPSA55.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-aminobenzo[a]phenoxazin-9-ylidene)-dimethylazanium chloride?
The IUPAC name of (5-aminobenzo[a]phenoxazin-9-ylidene)-dimethylazanium chloride (CID 13111559) is (5-aminobenzo[a]phenoxazin-9-ylidene)-dimethylazanium chloride.
What is the SMILES notation for (5-aminobenzo[a]phenoxazin-9-ylidene)-dimethylazanium chloride?
The canonical SMILES for (5-aminobenzo[a]phenoxazin-9-ylidene)-dimethylazanium chloride is C[N+](C)=c1ccc2nc3c(cc(N)c4ccccc43)oc-2c1.[Cl-].
What is the InChIKey of (5-aminobenzo[a]phenoxazin-9-ylidene)-dimethylazanium chloride?
The InChIKey is YYUXKMPVHZJDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O.ClH/c1-21(2)11-7-8-15-16(9-11)22-17-10-14(19)12-5-3-4-6-13(12)18(17)20-15;/h3-10,19H,1-2H3;1H.
What are the key properties of (5-aminobenzo[a]phenoxazin-9-ylidene)-dimethylazanium chloride?
(5-aminobenzo[a]phenoxazin-9-ylidene)-dimethylazanium chloride has a molecular weight of 325.80 g/mol, XLogP of -0.30, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-aminobenzo[a]phenoxazin-9-ylidene)-dimethylazanium chloride is sourced from PubChem (CID 13111559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).