[4-acetyloxy-7-(ethylamino)-2,7-dioxoheptan-3-yl]azanium

C11H21N2O4+ — CID 123450868

IUPAC[4-acetyloxy-7-(ethylamino)-2,7-dioxoheptan-3-yl]azanium
SMILESCCNC(=O)CCC(OC(C)=O)C([NH3+])C(C)=O
InChIInChI=1S/C11H20N2O4/c1-4-13-10(16)6-5-9(17-8(3)15)11(12)7(2)14/h9,11H,4-6,12H2,1-3H3,(H,13,16)/p+1
InChIKeyXJQOXZYOCZTDCQ-UHFFFAOYSA-O
MW245.30 g/mol
LogP-0.97
Rot. Bonds7

About [4-acetyloxy-7-(ethylamino)-2,7-dioxoheptan-3-yl]azanium

[4-acetyloxy-7-(ethylamino)-2,7-dioxoheptan-3-yl]azanium (PubChem CID 123450868) has the molecular formula C11H21N2O4+ and a molecular weight of 245.30 g/mol. Its IUPAC name is [4-acetyloxy-7-(ethylamino)-2,7-dioxoheptan-3-yl]azanium.

Molecular Properties

Compound Name[4-acetyloxy-7-(ethylamino)-2,7-dioxoheptan-3-yl]azanium
PubChem CID123450868
Molecular FormulaC11H21N2O4+
Molecular Weight245.30 g/mol
Exact Mass245.15
IUPAC Name[4-acetyloxy-7-(ethylamino)-2,7-dioxoheptan-3-yl]azanium
SMILESCCNC(=O)CCC(OC(C)=O)C([NH3+])C(C)=O
InChIInChI=1S/C11H20N2O4/c1-4-13-10(16)6-5-9(17-8(3)15)11(12)7(2)14/h9,11H,4-6,12H2,1-3H3,(H,13,16)/p+1
InChIKeyXJQOXZYOCZTDCQ-UHFFFAOYSA-O
XLogP-0.97
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-7-(ethylamino)-2,7-dioxoheptan-3-yl]azanium?
The IUPAC name of [4-acetyloxy-7-(ethylamino)-2,7-dioxoheptan-3-yl]azanium (CID 123450868) is [4-acetyloxy-7-(ethylamino)-2,7-dioxoheptan-3-yl]azanium.
What is the SMILES notation for [4-acetyloxy-7-(ethylamino)-2,7-dioxoheptan-3-yl]azanium?
The canonical SMILES for [4-acetyloxy-7-(ethylamino)-2,7-dioxoheptan-3-yl]azanium is CCNC(=O)CCC(OC(C)=O)C([NH3+])C(C)=O.
What is the InChIKey of [4-acetyloxy-7-(ethylamino)-2,7-dioxoheptan-3-yl]azanium?
The InChIKey is XJQOXZYOCZTDCQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H20N2O4/c1-4-13-10(16)6-5-9(17-8(3)15)11(12)7(2)14/h9,11H,4-6,12H2,1-3H3,(H,13,16)/p+1.
What are the key properties of [4-acetyloxy-7-(ethylamino)-2,7-dioxoheptan-3-yl]azanium?
[4-acetyloxy-7-(ethylamino)-2,7-dioxoheptan-3-yl]azanium has a molecular weight of 245.30 g/mol, XLogP of -0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-7-(ethylamino)-2,7-dioxoheptan-3-yl]azanium is sourced from PubChem (CID 123450868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).