[[[2-[2-amino-1,3-bis(ethoxycarbonyl)azulen-6-yl]acetyl]-methylamino]oxy-diethoxymethyl]-oxophosphanium

C24H32N2O9P+ — CID 173293876

IUPAC[[[2-[2-amino-1,3-bis(ethoxycarbonyl)azulen-6-yl]acetyl]-methylamino]oxy-diethoxymethyl]-oxophosphanium
SMILESCCOC(=O)c1c2ccc(CC(=O)N(C)OC(OCC)(OCC)[PH+]=O)ccc-2c(C(=O)OCC)c1N
InChIInChI=1S/C24H31N2O9P/c1-6-31-22(28)19-16-12-10-15(11-13-17(16)20(21(19)25)23(29)32-7-2)14-18(27)26(5)35-24(36-30,33-8-3)34-9-4/h10-13H,6-9,14,25H2,1-5H3/p+1
InChIKeyVGQRDXZHBXHLSW-UHFFFAOYSA-O
MW523.50 g/mol
LogP3.37
Rot. Bonds13

About [[[2-[2-amino-1,3-bis(ethoxycarbonyl)azulen-6-yl]acetyl]-methylamino]oxy-diethoxymethyl]-oxophosphanium

[[[2-[2-amino-1,3-bis(ethoxycarbonyl)azulen-6-yl]acetyl]-methylamino]oxy-diethoxymethyl]-oxophosphanium (PubChem CID 173293876) has the molecular formula C24H32N2O9P+ and a molecular weight of 523.50 g/mol. Its IUPAC name is [[[2-[2-amino-1,3-bis(ethoxycarbonyl)azulen-6-yl]acetyl]-methylamino]oxy-diethoxymethyl]-oxophosphanium.

Molecular Properties

Compound Name[[[2-[2-amino-1,3-bis(ethoxycarbonyl)azulen-6-yl]acetyl]-methylamino]oxy-diethoxymethyl]-oxophosphanium
PubChem CID173293876
Molecular FormulaC24H32N2O9P+
Molecular Weight523.50 g/mol
Exact Mass523.18
IUPAC Name[[[2-[2-amino-1,3-bis(ethoxycarbonyl)azulen-6-yl]acetyl]-methylamino]oxy-diethoxymethyl]-oxophosphanium
SMILESCCOC(=O)c1c2ccc(CC(=O)N(C)OC(OCC)(OCC)[PH+]=O)ccc-2c(C(=O)OCC)c1N
InChIInChI=1S/C24H31N2O9P/c1-6-31-22(28)19-16-12-10-15(11-13-17(16)20(21(19)25)23(29)32-7-2)14-18(27)26(5)35-24(36-30,33-8-3)34-9-4/h10-13H,6-9,14,25H2,1-5H3/p+1
InChIKeyVGQRDXZHBXHLSW-UHFFFAOYSA-O
XLogP3.37
TPSA143.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.50
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2-aminoazulene-1,3-dicarboxylate
CID 312940
Diethyl 2-amino-6[2-(methoxycarbonyl)vinyl]-1,3-azulene-dicarboxylate
CID 6277559
Diethyl 2-amino-6-[(hydroxycarbamoyl)-methyl]-azulene-1,3-dicarboxylate
CID 9863689
Diethyl 2-amino-6-(2-ethoxy-2-oxoethyl)azulene-1,3-dicarboxylate
CID 13674303
Diethyl 2-amino-6-[(2-oxo-2-piperidin-1-yl-ethoxycarbamoyl)-methyl]-azulene-1,3-dicarboxylate
CID 15411819
Diethyl 2-amino-6-[(2-oxo-2-pyrrolidin-1-yl-ethoxycarbamoyl)-methyl]-azulene-1,3-dicarboxylate
CID 15411820
Diethyl 2-amino-6-[(2-oxo-2-morpholin-4-yl-ethoxycarbamoyl)-methyl]-azulene-1,3-dicarboxylate
CID 15411821
Diethyl 2-amino-6-[2-[[2-[bis(2-methoxyethyl)amino]-2-oxoethoxy]amino]-2-oxoethyl]azulene-1,3-dicarboxylate
CID 15411822
Diethyl 2-amino-6-[2-[[2-(dimethylamino)-2-oxoethoxy]amino]-2-oxoethyl]azulene-1,3-dicarboxylate
CID 15411823
Diethyl 2-amino-6-[(2-oxo-2-ethoxy-ethoxycarbamoyl)-methyl]-azulene-1,3-dicarboxylate
CID 15411824
Diethyl 2-amino-6-[(2-hydroxy-ethoxycarbamoyl)-methyl]-azulene-1,3-dicarboxylate
CID 15411825
Diethyl 2-amino-6-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxyamino]-2-oxoethyl]azulene-1,3-dicarboxylate
CID 15411826

Frequently Asked Questions

What is the IUPAC name of [[[2-[2-amino-1,3-bis(ethoxycarbonyl)azulen-6-yl]acetyl]-methylamino]oxy-diethoxymethyl]-oxophosphanium?
The IUPAC name of [[[2-[2-amino-1,3-bis(ethoxycarbonyl)azulen-6-yl]acetyl]-methylamino]oxy-diethoxymethyl]-oxophosphanium (CID 173293876) is [[[2-[2-amino-1,3-bis(ethoxycarbonyl)azulen-6-yl]acetyl]-methylamino]oxy-diethoxymethyl]-oxophosphanium.
What is the SMILES notation for [[[2-[2-amino-1,3-bis(ethoxycarbonyl)azulen-6-yl]acetyl]-methylamino]oxy-diethoxymethyl]-oxophosphanium?
The canonical SMILES for [[[2-[2-amino-1,3-bis(ethoxycarbonyl)azulen-6-yl]acetyl]-methylamino]oxy-diethoxymethyl]-oxophosphanium is CCOC(=O)c1c2ccc(CC(=O)N(C)OC(OCC)(OCC)[PH+]=O)ccc-2c(C(=O)OCC)c1N.
What is the InChIKey of [[[2-[2-amino-1,3-bis(ethoxycarbonyl)azulen-6-yl]acetyl]-methylamino]oxy-diethoxymethyl]-oxophosphanium?
The InChIKey is VGQRDXZHBXHLSW-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H31N2O9P/c1-6-31-22(28)19-16-12-10-15(11-13-17(16)20(21(19)25)23(29)32-7-2)14-18(27)26(5)35-24(36-30,33-8-3)34-9-4/h10-13H,6-9,14,25H2,1-5H3/p+1.
What are the key properties of [[[2-[2-amino-1,3-bis(ethoxycarbonyl)azulen-6-yl]acetyl]-methylamino]oxy-diethoxymethyl]-oxophosphanium?
[[[2-[2-amino-1,3-bis(ethoxycarbonyl)azulen-6-yl]acetyl]-methylamino]oxy-diethoxymethyl]-oxophosphanium has a molecular weight of 523.50 g/mol, XLogP of 3.37, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[[2-[2-amino-1,3-bis(ethoxycarbonyl)azulen-6-yl]acetyl]-methylamino]oxy-diethoxymethyl]-oxophosphanium is sourced from PubChem (CID 173293876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).