[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]azanium

C24H20ClN2O3+ — CID 9336183

IUPAC[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H19ClN2O3/c1-14(15-9-11-16(25)12-10-15)26-13-21(28)27-20-8-4-7-19-22(20)24(30)18-6-3-2-5-17(18)23(19)29/h2-12,14,26H,13H2,1H3,(H,27,28)/p+1/t14-/m0/s1
InChIKeyZHRCDXYNQRISBE-AWEZNQCLSA-O
MW419.89 g/mol
LogP3.38
Rot. Bonds5

About [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]azanium

[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]azanium (PubChem CID 9336183) has the molecular formula C24H20ClN2O3+ and a molecular weight of 419.89 g/mol. Its IUPAC name is [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]azanium
PubChem CID9336183
Molecular FormulaC24H20ClN2O3+
Molecular Weight419.89 g/mol
Exact Mass419.12
IUPAC Name[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H19ClN2O3/c1-14(15-9-11-16(25)12-10-15)26-13-21(28)27-20-8-4-7-19-22(20)24(30)18-6-3-2-5-17(18)23(19)29/h2-12,14,26H,13H2,1H3,(H,27,28)/p+1/t14-/m0/s1
InChIKeyZHRCDXYNQRISBE-AWEZNQCLSA-O
XLogP3.38
TPSA79.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]-(2-hydroxyethyl)azanium
CID 7343695
[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium
CID 9397823
[(1R)-1-(4-chlorophenyl)ethyl]-[2-(2,5-dichloroanilino)-2-oxoethyl]azanium
CID 9335625
[2-(3,5-dichloroanilino)-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 2106406
[2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
CID 9335785
[2-(4-chloro-2-methylanilino)-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
CID 9336391
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium
CID 9336001
[(1S)-1-(4-chlorophenyl)ethyl]-[2-(3-iodoanilino)-2-oxoethyl]azanium
CID 9336464
[2-(3-acetylanilino)-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
CID 9335434
[(1R)-1-(4-chlorophenyl)ethyl]-[2-(3-fluoroanilino)-2-oxoethyl]azanium
CID 9336359
2-bromo-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 24884684
[2-(4-chloroanilino)-2-oxoethyl]-[(1R)-1-(3-chlorophenyl)ethyl]azanium
CID 9331163

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]azanium?
The IUPAC name of [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]azanium (CID 9336183) is [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]azanium.
What is the SMILES notation for [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]azanium?
The canonical SMILES for [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]azanium is C[C@H]([NH2+]CC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O)c1ccc(Cl)cc1.
What is the InChIKey of [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]azanium?
The InChIKey is ZHRCDXYNQRISBE-AWEZNQCLSA-O. The full InChI is InChI=1S/C24H19ClN2O3/c1-14(15-9-11-16(25)12-10-15)26-13-21(28)27-20-8-4-7-19-22(20)24(30)18-6-3-2-5-17(18)23(19)29/h2-12,14,26H,13H2,1H3,(H,27,28)/p+1/t14-/m0/s1.
What are the key properties of [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]azanium?
[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]azanium has a molecular weight of 419.89 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]azanium is sourced from PubChem (CID 9336183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).