3-[[7-(ethylamino)-8-methylphenoxazin-3-ylidene]-(3-sulfopropyl)azaniumyl]propyl-trimethylazanium

C24H36N4O4S+2 — CID 156565430

IUPAC3-[[7-(ethylamino)-8-methylphenoxazin-3-ylidene]-(3-sulfopropyl)azaniumyl]propyl-trimethylazanium
SMILESCCNc1cc2oc3c/c(=[N+](\CCC[N+](C)(C)C)CCCS(=O)(=O)O)ccc-3nc2cc1C
InChIInChI=1S/C24H34N4O4S/c1-6-25-21-17-24-22(15-18(21)2)26-20-10-9-19(16-23(20)32-24)27(11-7-13-28(3,4)5)12-8-14-33(29,30)31/h9-10,15-17H,6-8,11-14H2,1-5H3/p+2
InChIKeyDOJVVZXGQRLPAH-UHFFFAOYSA-P
MW476.64 g/mol
LogP2.82
Rot. Bonds10

About 3-[[7-(ethylamino)-8-methylphenoxazin-3-ylidene]-(3-sulfopropyl)azaniumyl]propyl-trimethylazanium

3-[[7-(ethylamino)-8-methylphenoxazin-3-ylidene]-(3-sulfopropyl)azaniumyl]propyl-trimethylazanium (PubChem CID 156565430) has the molecular formula C24H36N4O4S+2 and a molecular weight of 476.64 g/mol. Its IUPAC name is 3-[[7-(ethylamino)-8-methylphenoxazin-3-ylidene]-(3-sulfopropyl)azaniumyl]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[[7-(ethylamino)-8-methylphenoxazin-3-ylidene]-(3-sulfopropyl)azaniumyl]propyl-trimethylazanium
PubChem CID156565430
Molecular FormulaC24H36N4O4S+2
Molecular Weight476.64 g/mol
Exact Mass476.24
IUPAC Name3-[[7-(ethylamino)-8-methylphenoxazin-3-ylidene]-(3-sulfopropyl)azaniumyl]propyl-trimethylazanium
SMILESCCNc1cc2oc3c/c(=[N+](\CCC[N+](C)(C)C)CCCS(=O)(=O)O)ccc-3nc2cc1C
InChIInChI=1S/C24H34N4O4S/c1-6-25-21-17-24-22(15-18(21)2)26-20-10-9-19(16-23(20)32-24)27(11-7-13-28(3,4)5)12-8-14-33(29,30)31/h9-10,15-17H,6-8,11-14H2,1-5H3/p+2
InChIKeyDOJVVZXGQRLPAH-UHFFFAOYSA-P
XLogP2.82
TPSA95.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.64
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', '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-[[7-(ethylamino)-8-methylphenoxazin-3-ylidene]-(3-sulfopropyl)azaniumyl]propyl-trimethylazanium?
The IUPAC name of 3-[[7-(ethylamino)-8-methylphenoxazin-3-ylidene]-(3-sulfopropyl)azaniumyl]propyl-trimethylazanium (CID 156565430) is 3-[[7-(ethylamino)-8-methylphenoxazin-3-ylidene]-(3-sulfopropyl)azaniumyl]propyl-trimethylazanium.
What is the SMILES notation for 3-[[7-(ethylamino)-8-methylphenoxazin-3-ylidene]-(3-sulfopropyl)azaniumyl]propyl-trimethylazanium?
The canonical SMILES for 3-[[7-(ethylamino)-8-methylphenoxazin-3-ylidene]-(3-sulfopropyl)azaniumyl]propyl-trimethylazanium is CCNc1cc2oc3c/c(=[N+](\CCC[N+](C)(C)C)CCCS(=O)(=O)O)ccc-3nc2cc1C.
What is the InChIKey of 3-[[7-(ethylamino)-8-methylphenoxazin-3-ylidene]-(3-sulfopropyl)azaniumyl]propyl-trimethylazanium?
The InChIKey is DOJVVZXGQRLPAH-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H34N4O4S/c1-6-25-21-17-24-22(15-18(21)2)26-20-10-9-19(16-23(20)32-24)27(11-7-13-28(3,4)5)12-8-14-33(29,30)31/h9-10,15-17H,6-8,11-14H2,1-5H3/p+2.
What are the key properties of 3-[[7-(ethylamino)-8-methylphenoxazin-3-ylidene]-(3-sulfopropyl)azaniumyl]propyl-trimethylazanium?
3-[[7-(ethylamino)-8-methylphenoxazin-3-ylidene]-(3-sulfopropyl)azaniumyl]propyl-trimethylazanium has a molecular weight of 476.64 g/mol, XLogP of 2.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(ethylamino)-8-methylphenoxazin-3-ylidene]-(3-sulfopropyl)azaniumyl]propyl-trimethylazanium is sourced from PubChem (CID 156565430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).