(3-amino-3-oxopropyl)-[2-(3,4-dichlorophenyl)ethyl]-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-(oxan-4-yl)azanium

C27H35Cl2N4O4S+ — CID 91461449

IUPAC(3-amino-3-oxopropyl)-[2-(3,4-dichlorophenyl)ethyl]-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-(oxan-4-yl)azanium
SMILESNC(=O)CC[N+](CCNCCc1ccc(O)c2[nH]c(=O)sc12)(CCc1ccc(Cl)c(Cl)c1)C1CCOCC1
InChIInChI=1S/C27H34Cl2N4O4S/c28-21-3-1-18(17-22(21)29)6-12-33(13-7-24(30)35,20-8-15-37-16-9-20)14-11-31-10-5-19-2-4-23(34)25-26(19)38-27(36)32-25/h1-4,17,20,31H,5-16H2,(H3-,30,32,34,35,36)/p+1
InChIKeyXGNFXDQYUFIUBI-UHFFFAOYSA-O
MW582.57 g/mol
LogP3.85
Rot. Bonds13

About (3-amino-3-oxopropyl)-[2-(3,4-dichlorophenyl)ethyl]-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-(oxan-4-yl)azanium

(3-amino-3-oxopropyl)-[2-(3,4-dichlorophenyl)ethyl]-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-(oxan-4-yl)azanium (PubChem CID 91461449) has the molecular formula C27H35Cl2N4O4S+ and a molecular weight of 582.57 g/mol. Its IUPAC name is (3-amino-3-oxopropyl)-[2-(3,4-dichlorophenyl)ethyl]-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-(oxan-4-yl)azanium.

Molecular Properties

Compound Name(3-amino-3-oxopropyl)-[2-(3,4-dichlorophenyl)ethyl]-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-(oxan-4-yl)azanium
PubChem CID91461449
Molecular FormulaC27H35Cl2N4O4S+
Molecular Weight582.57 g/mol
Exact Mass581.18
IUPAC Name(3-amino-3-oxopropyl)-[2-(3,4-dichlorophenyl)ethyl]-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-(oxan-4-yl)azanium
SMILESNC(=O)CC[N+](CCNCCc1ccc(O)c2[nH]c(=O)sc12)(CCc1ccc(Cl)c(Cl)c1)C1CCOCC1
InChIInChI=1S/C27H34Cl2N4O4S/c28-21-3-1-18(17-22(21)29)6-12-33(13-7-24(30)35,20-8-15-37-16-9-20)14-11-31-10-5-19-2-4-23(34)25-26(19)38-27(36)32-25/h1-4,17,20,31H,5-16H2,(H3-,30,32,34,35,36)/p+1
InChIKeyXGNFXDQYUFIUBI-UHFFFAOYSA-O
XLogP3.85
TPSA117.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.57
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (3-amino-3-oxopropyl)-[2-(3,4-dichlorophenyl)ethyl]-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-(oxan-4-yl)azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-amino-3-oxopropyl)-[2-(3,4-dichlorophenyl)ethyl]-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-(oxan-4-yl)azanium?
The IUPAC name of (3-amino-3-oxopropyl)-[2-(3,4-dichlorophenyl)ethyl]-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-(oxan-4-yl)azanium (CID 91461449) is (3-amino-3-oxopropyl)-[2-(3,4-dichlorophenyl)ethyl]-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-(oxan-4-yl)azanium.
What is the SMILES notation for (3-amino-3-oxopropyl)-[2-(3,4-dichlorophenyl)ethyl]-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-(oxan-4-yl)azanium?
The canonical SMILES for (3-amino-3-oxopropyl)-[2-(3,4-dichlorophenyl)ethyl]-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-(oxan-4-yl)azanium is NC(=O)CC[N+](CCNCCc1ccc(O)c2[nH]c(=O)sc12)(CCc1ccc(Cl)c(Cl)c1)C1CCOCC1.
What is the InChIKey of (3-amino-3-oxopropyl)-[2-(3,4-dichlorophenyl)ethyl]-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-(oxan-4-yl)azanium?
The InChIKey is XGNFXDQYUFIUBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H34Cl2N4O4S/c28-21-3-1-18(17-22(21)29)6-12-33(13-7-24(30)35,20-8-15-37-16-9-20)14-11-31-10-5-19-2-4-23(34)25-26(19)38-27(36)32-25/h1-4,17,20,31H,5-16H2,(H3-,30,32,34,35,36)/p+1.
What are the key properties of (3-amino-3-oxopropyl)-[2-(3,4-dichlorophenyl)ethyl]-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-(oxan-4-yl)azanium?
(3-amino-3-oxopropyl)-[2-(3,4-dichlorophenyl)ethyl]-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-(oxan-4-yl)azanium has a molecular weight of 582.57 g/mol, XLogP of 3.85, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-3-oxopropyl)-[2-(3,4-dichlorophenyl)ethyl]-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-(oxan-4-yl)azanium is sourced from PubChem (CID 91461449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).