diethyl 2-amino-6-[2-[[2-[bis(2-methoxyethyl)amino]-2-oxoethoxy]amino]-2-oxoethyl]azulene-1,3-dicarboxylate

C26H35N3O9 — CID 15411822

IUPACdiethyl 2-amino-6-[2-[[2-[bis(2-methoxyethyl)amino]-2-oxoethoxy]amino]-2-oxoethyl]azulene-1,3-dicarboxylate
SMILESCCOC(=O)c1c2ccc(CC(=O)NOCC(=O)N(CCOC)CCOC)ccc-2c(C(=O)OCC)c1N
InChIInChI=1S/C26H35N3O9/c1-5-36-25(32)22-18-9-7-17(8-10-19(18)23(24(22)27)26(33)37-6-2)15-20(30)28-38-16-21(31)29(11-13-34-3)12-14-35-4/h7-10H,5-6,11-16,27H2,1-4H3,(H,28,30)
InChIKeyUEWYEEIOMKKSQE-UHFFFAOYSA-N
MW533.58 g/mol
LogP1.44
Rot. Bonds15

About diethyl 2-amino-6-[2-[[2-[bis(2-methoxyethyl)amino]-2-oxoethoxy]amino]-2-oxoethyl]azulene-1,3-dicarboxylate

diethyl 2-amino-6-[2-[[2-[bis(2-methoxyethyl)amino]-2-oxoethoxy]amino]-2-oxoethyl]azulene-1,3-dicarboxylate (PubChem CID 15411822) has the molecular formula C26H35N3O9 and a molecular weight of 533.58 g/mol. Its IUPAC name is diethyl 2-amino-6-[2-[[2-[bis(2-methoxyethyl)amino]-2-oxoethoxy]amino]-2-oxoethyl]azulene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-amino-6-[2-[[2-[bis(2-methoxyethyl)amino]-2-oxoethoxy]amino]-2-oxoethyl]azulene-1,3-dicarboxylate
PubChem CID15411822
Molecular FormulaC26H35N3O9
Molecular Weight533.58 g/mol
Exact Mass533.24
IUPAC Namediethyl 2-amino-6-[2-[[2-[bis(2-methoxyethyl)amino]-2-oxoethoxy]amino]-2-oxoethyl]azulene-1,3-dicarboxylate
SMILESCCOC(=O)c1c2ccc(CC(=O)NOCC(=O)N(CCOC)CCOC)ccc-2c(C(=O)OCC)c1N
InChIInChI=1S/C26H35N3O9/c1-5-36-25(32)22-18-9-7-17(8-10-19(18)23(24(22)27)26(33)37-6-2)15-20(30)28-38-16-21(31)29(11-13-34-3)12-14-35-4/h7-10H,5-6,11-16,27H2,1-4H3,(H,28,30)
InChIKeyUEWYEEIOMKKSQE-UHFFFAOYSA-N
XLogP1.44
TPSA155.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.58
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-amino-6-[2-[[2-[bis(2-methoxyethyl)amino]-2-oxoethoxy]amino]-2-oxoethyl]azulene-1,3-dicarboxylate?
The IUPAC name of diethyl 2-amino-6-[2-[[2-[bis(2-methoxyethyl)amino]-2-oxoethoxy]amino]-2-oxoethyl]azulene-1,3-dicarboxylate (CID 15411822) is diethyl 2-amino-6-[2-[[2-[bis(2-methoxyethyl)amino]-2-oxoethoxy]amino]-2-oxoethyl]azulene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 2-amino-6-[2-[[2-[bis(2-methoxyethyl)amino]-2-oxoethoxy]amino]-2-oxoethyl]azulene-1,3-dicarboxylate?
The canonical SMILES for diethyl 2-amino-6-[2-[[2-[bis(2-methoxyethyl)amino]-2-oxoethoxy]amino]-2-oxoethyl]azulene-1,3-dicarboxylate is CCOC(=O)c1c2ccc(CC(=O)NOCC(=O)N(CCOC)CCOC)ccc-2c(C(=O)OCC)c1N.
What is the InChIKey of diethyl 2-amino-6-[2-[[2-[bis(2-methoxyethyl)amino]-2-oxoethoxy]amino]-2-oxoethyl]azulene-1,3-dicarboxylate?
The InChIKey is UEWYEEIOMKKSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O9/c1-5-36-25(32)22-18-9-7-17(8-10-19(18)23(24(22)27)26(33)37-6-2)15-20(30)28-38-16-21(31)29(11-13-34-3)12-14-35-4/h7-10H,5-6,11-16,27H2,1-4H3,(H,28,30).
What are the key properties of diethyl 2-amino-6-[2-[[2-[bis(2-methoxyethyl)amino]-2-oxoethoxy]amino]-2-oxoethyl]azulene-1,3-dicarboxylate?
diethyl 2-amino-6-[2-[[2-[bis(2-methoxyethyl)amino]-2-oxoethoxy]amino]-2-oxoethyl]azulene-1,3-dicarboxylate has a molecular weight of 533.58 g/mol, XLogP of 1.44, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-amino-6-[2-[[2-[bis(2-methoxyethyl)amino]-2-oxoethoxy]amino]-2-oxoethyl]azulene-1,3-dicarboxylate is sourced from PubChem (CID 15411822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).