bis[2-(aziridin-2-yl)ethyl] 4-[3-[2-(aziridin-2-yl)ethoxy]-3-oxoprop-1-enyl]-4-[4-hydroxy-3,3-bis(1-hydroxyethyl)pentyl]hepta-2,5-dienedioate

C31H49N3O9 — CID 87548415

IUPACbis[2-(aziridin-2-yl)ethyl] 4-[3-[2-(aziridin-2-yl)ethoxy]-3-oxoprop-1-enyl]-4-[4-hydroxy-3,3-bis(1-hydroxyethyl)pentyl]hepta-2,5-dienedioate
SMILESCC(O)C(CCC(C=CC(=O)OCCC1CN1)(C=CC(=O)OCCC1CN1)C=CC(=O)OCCC1CN1)(C(C)O)C(C)O
InChIInChI=1S/C31H49N3O9/c1-21(35)31(22(2)36,23(3)37)14-13-30(10-4-27(38)41-15-7-24-18-32-24,11-5-28(39)42-16-8-25-19-33-25)12-6-29(40)43-17-9-26-20-34-26/h4-6,10-12,21-26,32-37H,7-9,13-20H2,1-3H3
InChIKeyFIMLMXUYLBQDNT-UHFFFAOYSA-N
MW607.75 g/mol
LogP0.27
Rot. Bonds21

About bis[2-(aziridin-2-yl)ethyl] 4-[3-[2-(aziridin-2-yl)ethoxy]-3-oxoprop-1-enyl]-4-[4-hydroxy-3,3-bis(1-hydroxyethyl)pentyl]hepta-2,5-dienedioate

bis[2-(aziridin-2-yl)ethyl] 4-[3-[2-(aziridin-2-yl)ethoxy]-3-oxoprop-1-enyl]-4-[4-hydroxy-3,3-bis(1-hydroxyethyl)pentyl]hepta-2,5-dienedioate (PubChem CID 87548415) has the molecular formula C31H49N3O9 and a molecular weight of 607.75 g/mol. Its IUPAC name is bis[2-(aziridin-2-yl)ethyl] 4-[3-[2-(aziridin-2-yl)ethoxy]-3-oxoprop-1-enyl]-4-[4-hydroxy-3,3-bis(1-hydroxyethyl)pentyl]hepta-2,5-dienedioate.

Molecular Properties

Compound Namebis[2-(aziridin-2-yl)ethyl] 4-[3-[2-(aziridin-2-yl)ethoxy]-3-oxoprop-1-enyl]-4-[4-hydroxy-3,3-bis(1-hydroxyethyl)pentyl]hepta-2,5-dienedioate
PubChem CID87548415
Molecular FormulaC31H49N3O9
Molecular Weight607.75 g/mol
Exact Mass607.35
IUPAC Namebis[2-(aziridin-2-yl)ethyl] 4-[3-[2-(aziridin-2-yl)ethoxy]-3-oxoprop-1-enyl]-4-[4-hydroxy-3,3-bis(1-hydroxyethyl)pentyl]hepta-2,5-dienedioate
SMILESCC(O)C(CCC(C=CC(=O)OCCC1CN1)(C=CC(=O)OCCC1CN1)C=CC(=O)OCCC1CN1)(C(C)O)C(C)O
InChIInChI=1S/C31H49N3O9/c1-21(35)31(22(2)36,23(3)37)14-13-30(10-4-27(38)41-15-7-24-18-32-24,11-5-28(39)42-16-8-25-19-33-25)12-6-29(40)43-17-9-26-20-34-26/h4-6,10-12,21-26,32-37H,7-9,13-20H2,1-3H3
InChIKeyFIMLMXUYLBQDNT-UHFFFAOYSA-N
XLogP0.27
TPSA205.41 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500607.75
LogP ≤ 50.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze bis[2-(aziridin-2-yl)ethyl] 4-[3-[2-(aziridin-2-yl)ethoxy]-3-oxoprop-1-enyl]-4-[4-hydroxy-3,3-bis(1-hydroxyethyl)pentyl]hepta-2,5-dienedioate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis[2-(aziridin-2-yl)ethyl] 4-[3-[2-(aziridin-2-yl)ethoxy]-3-oxoprop-1-enyl]-4-[4-hydroxy-3,3-bis(1-hydroxyethyl)pentyl]hepta-2,5-dienedioate?
The IUPAC name of bis[2-(aziridin-2-yl)ethyl] 4-[3-[2-(aziridin-2-yl)ethoxy]-3-oxoprop-1-enyl]-4-[4-hydroxy-3,3-bis(1-hydroxyethyl)pentyl]hepta-2,5-dienedioate (CID 87548415) is bis[2-(aziridin-2-yl)ethyl] 4-[3-[2-(aziridin-2-yl)ethoxy]-3-oxoprop-1-enyl]-4-[4-hydroxy-3,3-bis(1-hydroxyethyl)pentyl]hepta-2,5-dienedioate.
What is the SMILES notation for bis[2-(aziridin-2-yl)ethyl] 4-[3-[2-(aziridin-2-yl)ethoxy]-3-oxoprop-1-enyl]-4-[4-hydroxy-3,3-bis(1-hydroxyethyl)pentyl]hepta-2,5-dienedioate?
The canonical SMILES for bis[2-(aziridin-2-yl)ethyl] 4-[3-[2-(aziridin-2-yl)ethoxy]-3-oxoprop-1-enyl]-4-[4-hydroxy-3,3-bis(1-hydroxyethyl)pentyl]hepta-2,5-dienedioate is CC(O)C(CCC(C=CC(=O)OCCC1CN1)(C=CC(=O)OCCC1CN1)C=CC(=O)OCCC1CN1)(C(C)O)C(C)O.
What is the InChIKey of bis[2-(aziridin-2-yl)ethyl] 4-[3-[2-(aziridin-2-yl)ethoxy]-3-oxoprop-1-enyl]-4-[4-hydroxy-3,3-bis(1-hydroxyethyl)pentyl]hepta-2,5-dienedioate?
The InChIKey is FIMLMXUYLBQDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N3O9/c1-21(35)31(22(2)36,23(3)37)14-13-30(10-4-27(38)41-15-7-24-18-32-24,11-5-28(39)42-16-8-25-19-33-25)12-6-29(40)43-17-9-26-20-34-26/h4-6,10-12,21-26,32-37H,7-9,13-20H2,1-3H3.
What are the key properties of bis[2-(aziridin-2-yl)ethyl] 4-[3-[2-(aziridin-2-yl)ethoxy]-3-oxoprop-1-enyl]-4-[4-hydroxy-3,3-bis(1-hydroxyethyl)pentyl]hepta-2,5-dienedioate?
bis[2-(aziridin-2-yl)ethyl] 4-[3-[2-(aziridin-2-yl)ethoxy]-3-oxoprop-1-enyl]-4-[4-hydroxy-3,3-bis(1-hydroxyethyl)pentyl]hepta-2,5-dienedioate has a molecular weight of 607.75 g/mol, XLogP of 0.27, 21 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(aziridin-2-yl)ethyl] 4-[3-[2-(aziridin-2-yl)ethoxy]-3-oxoprop-1-enyl]-4-[4-hydroxy-3,3-bis(1-hydroxyethyl)pentyl]hepta-2,5-dienedioate is sourced from PubChem (CID 87548415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).