ethyl-[7-[ethyl(4-sulfobutyl)amino]phenoxazin-3-ylidene]-(4-oxopentyl)azanium

C25H34N3O5S+ — CID 58732069

IUPACethyl-[7-[ethyl(4-sulfobutyl)amino]phenoxazin-3-ylidene]-(4-oxopentyl)azanium
SMILESCCN(CCCCS(=O)(=O)O)c1ccc2nc3cc/c(=[N+](\CC)CCCC(C)=O)cc-3oc2c1
InChIInChI=1S/C25H33N3O5S/c1-4-27(14-6-7-16-34(30,31)32)20-10-12-22-24(17-20)33-25-18-21(11-13-23(25)26-22)28(5-2)15-8-9-19(3)29/h10-13,17-18H,4-9,14-16H2,1-3H3/p+1
InChIKeyJLOLUNDZVFLOFO-UHFFFAOYSA-O
MW488.63 g/mol
LogP3.59
Rot. Bonds12

About ethyl-[7-[ethyl(4-sulfobutyl)amino]phenoxazin-3-ylidene]-(4-oxopentyl)azanium

ethyl-[7-[ethyl(4-sulfobutyl)amino]phenoxazin-3-ylidene]-(4-oxopentyl)azanium (PubChem CID 58732069) has the molecular formula C25H34N3O5S+ and a molecular weight of 488.63 g/mol. Its IUPAC name is ethyl-[7-[ethyl(4-sulfobutyl)amino]phenoxazin-3-ylidene]-(4-oxopentyl)azanium.

Molecular Properties

Compound Nameethyl-[7-[ethyl(4-sulfobutyl)amino]phenoxazin-3-ylidene]-(4-oxopentyl)azanium
PubChem CID58732069
Molecular FormulaC25H34N3O5S+
Molecular Weight488.63 g/mol
Exact Mass488.22
IUPAC Nameethyl-[7-[ethyl(4-sulfobutyl)amino]phenoxazin-3-ylidene]-(4-oxopentyl)azanium
SMILESCCN(CCCCS(=O)(=O)O)c1ccc2nc3cc/c(=[N+](\CC)CCCC(C)=O)cc-3oc2c1
InChIInChI=1S/C25H33N3O5S/c1-4-27(14-6-7-16-34(30,31)32)20-10-12-22-24(17-20)33-25-18-21(11-13-23(25)26-22)28(5-2)15-8-9-19(3)29/h10-13,17-18H,4-9,14-16H2,1-3H3/p+1
InChIKeyJLOLUNDZVFLOFO-UHFFFAOYSA-O
XLogP3.59
TPSA103.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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 ethyl-[7-[ethyl(4-sulfobutyl)amino]phenoxazin-3-ylidene]-(4-oxopentyl)azanium?
The IUPAC name of ethyl-[7-[ethyl(4-sulfobutyl)amino]phenoxazin-3-ylidene]-(4-oxopentyl)azanium (CID 58732069) is ethyl-[7-[ethyl(4-sulfobutyl)amino]phenoxazin-3-ylidene]-(4-oxopentyl)azanium.
What is the SMILES notation for ethyl-[7-[ethyl(4-sulfobutyl)amino]phenoxazin-3-ylidene]-(4-oxopentyl)azanium?
The canonical SMILES for ethyl-[7-[ethyl(4-sulfobutyl)amino]phenoxazin-3-ylidene]-(4-oxopentyl)azanium is CCN(CCCCS(=O)(=O)O)c1ccc2nc3cc/c(=[N+](\CC)CCCC(C)=O)cc-3oc2c1.
What is the InChIKey of ethyl-[7-[ethyl(4-sulfobutyl)amino]phenoxazin-3-ylidene]-(4-oxopentyl)azanium?
The InChIKey is JLOLUNDZVFLOFO-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H33N3O5S/c1-4-27(14-6-7-16-34(30,31)32)20-10-12-22-24(17-20)33-25-18-21(11-13-23(25)26-22)28(5-2)15-8-9-19(3)29/h10-13,17-18H,4-9,14-16H2,1-3H3/p+1.
What are the key properties of ethyl-[7-[ethyl(4-sulfobutyl)amino]phenoxazin-3-ylidene]-(4-oxopentyl)azanium?
ethyl-[7-[ethyl(4-sulfobutyl)amino]phenoxazin-3-ylidene]-(4-oxopentyl)azanium has a molecular weight of 488.63 g/mol, XLogP of 3.59, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[7-[ethyl(4-sulfobutyl)amino]phenoxazin-3-ylidene]-(4-oxopentyl)azanium is sourced from PubChem (CID 58732069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).