[(2S)-1-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-1-oxopropan-2-yl]azanium chloride

C17H16ClNO4 — CID 10711734

IUPAC[(2S)-1-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-1-oxopropan-2-yl]azanium chloride
SMILESC[C@H]([NH3+])C(=O)C1c2cccc(O)c2C(=O)c2c(O)cccc21.[Cl-]
InChIInChI=1S/C17H15NO4.ClH/c1-8(18)16(21)13-9-4-2-6-11(19)14(9)17(22)15-10(13)5-3-7-12(15)20;/h2-8,13,19-20H,18H2,1H3;1H/t8-;/m0./s1
InChIKeySEGXBQQFLFLJPI-QRPNPIFTSA-N
MW333.77 g/mol
LogP-2.02
Rot. Bonds2

About [(2S)-1-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-1-oxopropan-2-yl]azanium chloride

[(2S)-1-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-1-oxopropan-2-yl]azanium chloride (PubChem CID 10711734) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is [(2S)-1-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-1-oxopropan-2-yl]azanium chloride.

Molecular Properties

Compound Name[(2S)-1-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-1-oxopropan-2-yl]azanium chloride
PubChem CID10711734
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Name[(2S)-1-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-1-oxopropan-2-yl]azanium chloride
SMILESC[C@H]([NH3+])C(=O)C1c2cccc(O)c2C(=O)c2c(O)cccc21.[Cl-]
InChIInChI=1S/C17H15NO4.ClH/c1-8(18)16(21)13-9-4-2-6-11(19)14(9)17(22)15-10(13)5-3-7-12(15)20;/h2-8,13,19-20H,18H2,1H3;1H/t8-;/m0./s1
InChIKeySEGXBQQFLFLJPI-QRPNPIFTSA-N
XLogP-2.02
TPSA102.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 5-2.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-1-oxopropan-2-yl]azanium chloride with MolForge

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Related Compounds

2-[4-[2-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-2-oxoethyl]phenyl]acetic acid
CID 10525136
10-acetyl-1,8-dihydroxy-2-(4-hydroxyphenyl)-10H-anthracen-9-one
CID 23208590
1,8-dihydroxy-10-[2-(4-phenylphenyl)acetyl]-10H-anthracen-9-one
CID 10574142
1,8-dihydroxy-10-(pyridin-4-ylmethyl)-10H-anthracen-9-one
CID 10381114
1,8-dihydroxy-10-[2-(4-nitrophenyl)acetyl]-10H-anthracen-9-one
CID 10000385
10-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]-1,8-dihydroxy-10H-anthracen-9-one
CID 10529505
8-hydroxy-2-[1-(8-hydroxy-1,4-dioxonaphthalen-2-yl)ethyl]naphthalene-1,4-dione
CID 11132493
benzyl 4-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-4-oxobutanoate
CID 15107212
10-(4,5-dihydroxy-2-methoxy-10-oxo-9H-anthracen-9-yl)-1,8-dihydroxy-3-methoxy-10H-anthracen-9-one
CID 162871582
1,8-dihydroxy-10-[3-methoxy-3-(4-methoxyphenyl)propyl]-10H-anthracen-9-one
CID 67582606
1,8-dihydroxy-10-(5-methoxy-5-phenylpentyl)-10H-anthracen-9-one
CID 67581756
1,8-dihydroxy-10-(1-methoxyhexyl)-10H-anthracen-9-one
CID 70270216

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-1-oxopropan-2-yl]azanium chloride?
The IUPAC name of [(2S)-1-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-1-oxopropan-2-yl]azanium chloride (CID 10711734) is [(2S)-1-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-1-oxopropan-2-yl]azanium chloride.
What is the SMILES notation for [(2S)-1-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-1-oxopropan-2-yl]azanium chloride?
The canonical SMILES for [(2S)-1-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-1-oxopropan-2-yl]azanium chloride is C[C@H]([NH3+])C(=O)C1c2cccc(O)c2C(=O)c2c(O)cccc21.[Cl-].
What is the InChIKey of [(2S)-1-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-1-oxopropan-2-yl]azanium chloride?
The InChIKey is SEGXBQQFLFLJPI-QRPNPIFTSA-N. The full InChI is InChI=1S/C17H15NO4.ClH/c1-8(18)16(21)13-9-4-2-6-11(19)14(9)17(22)15-10(13)5-3-7-12(15)20;/h2-8,13,19-20H,18H2,1H3;1H/t8-;/m0./s1.
What are the key properties of [(2S)-1-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-1-oxopropan-2-yl]azanium chloride?
[(2S)-1-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-1-oxopropan-2-yl]azanium chloride has a molecular weight of 333.77 g/mol, XLogP of -2.02, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-1-oxopropan-2-yl]azanium chloride is sourced from PubChem (CID 10711734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).