3-[[9-[2-carboxyethyl(methyl)azaniumylidene]benzo[a]phenoxazin-5-yl]amino]propane-1-sulfonate

C23H23N3O6S — CID 21049404

IUPAC3-[[9-[2-carboxyethyl(methyl)azaniumylidene]benzo[a]phenoxazin-5-yl]amino]propane-1-sulfonate
SMILESC/[N+](CCC(=O)O)=c1\ccc2nc3c(cc(NCCCS(=O)(=O)[O-])c4ccccc43)oc-2c1
InChIInChI=1S/C23H23N3O6S/c1-26(11-9-22(27)28)15-7-8-18-20(13-15)32-21-14-19(24-10-4-12-33(29,30)31)16-5-2-3-6-17(16)23(21)25-18/h2-3,5-8,13-14H,4,9-12H2,1H3,(H2,27,28,29,30,31)
InChIKeyRTSBKWOWEFGHOU-UHFFFAOYSA-N
MW469.52 g/mol
LogP2.31
Rot. Bonds8

About 3-[[9-[2-carboxyethyl(methyl)azaniumylidene]benzo[a]phenoxazin-5-yl]amino]propane-1-sulfonate

3-[[9-[2-carboxyethyl(methyl)azaniumylidene]benzo[a]phenoxazin-5-yl]amino]propane-1-sulfonate (PubChem CID 21049404) has the molecular formula C23H23N3O6S and a molecular weight of 469.52 g/mol. Its IUPAC name is 3-[[9-[2-carboxyethyl(methyl)azaniumylidene]benzo[a]phenoxazin-5-yl]amino]propane-1-sulfonate.

Molecular Properties

Compound Name3-[[9-[2-carboxyethyl(methyl)azaniumylidene]benzo[a]phenoxazin-5-yl]amino]propane-1-sulfonate
PubChem CID21049404
Molecular FormulaC23H23N3O6S
Molecular Weight469.52 g/mol
Exact Mass469.13
IUPAC Name3-[[9-[2-carboxyethyl(methyl)azaniumylidene]benzo[a]phenoxazin-5-yl]amino]propane-1-sulfonate
SMILESC/[N+](CCC(=O)O)=c1\ccc2nc3c(cc(NCCCS(=O)(=O)[O-])c4ccccc43)oc-2c1
InChIInChI=1S/C23H23N3O6S/c1-26(11-9-22(27)28)15-7-8-18-20(13-15)32-21-14-19(24-10-4-12-33(29,30)31)16-5-2-3-6-17(16)23(21)25-18/h2-3,5-8,13-14H,4,9-12H2,1H3,(H2,27,28,29,30,31)
InChIKeyRTSBKWOWEFGHOU-UHFFFAOYSA-N
XLogP2.31
TPSA135.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[9-[2-carboxyethyl(methyl)azaniumylidene]benzo[a]phenoxazin-5-yl]amino]propane-1-sulfonate?
The IUPAC name of 3-[[9-[2-carboxyethyl(methyl)azaniumylidene]benzo[a]phenoxazin-5-yl]amino]propane-1-sulfonate (CID 21049404) is 3-[[9-[2-carboxyethyl(methyl)azaniumylidene]benzo[a]phenoxazin-5-yl]amino]propane-1-sulfonate.
What is the SMILES notation for 3-[[9-[2-carboxyethyl(methyl)azaniumylidene]benzo[a]phenoxazin-5-yl]amino]propane-1-sulfonate?
The canonical SMILES for 3-[[9-[2-carboxyethyl(methyl)azaniumylidene]benzo[a]phenoxazin-5-yl]amino]propane-1-sulfonate is C/[N+](CCC(=O)O)=c1\ccc2nc3c(cc(NCCCS(=O)(=O)[O-])c4ccccc43)oc-2c1.
What is the InChIKey of 3-[[9-[2-carboxyethyl(methyl)azaniumylidene]benzo[a]phenoxazin-5-yl]amino]propane-1-sulfonate?
The InChIKey is RTSBKWOWEFGHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6S/c1-26(11-9-22(27)28)15-7-8-18-20(13-15)32-21-14-19(24-10-4-12-33(29,30)31)16-5-2-3-6-17(16)23(21)25-18/h2-3,5-8,13-14H,4,9-12H2,1H3,(H2,27,28,29,30,31).
What are the key properties of 3-[[9-[2-carboxyethyl(methyl)azaniumylidene]benzo[a]phenoxazin-5-yl]amino]propane-1-sulfonate?
3-[[9-[2-carboxyethyl(methyl)azaniumylidene]benzo[a]phenoxazin-5-yl]amino]propane-1-sulfonate has a molecular weight of 469.52 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[9-[2-carboxyethyl(methyl)azaniumylidene]benzo[a]phenoxazin-5-yl]amino]propane-1-sulfonate is sourced from PubChem (CID 21049404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).