2,5-bis(aziridin-1-yl)-3,6-bis(1,1-dihydroxypropylamino)cyclohexa-2,5-diene-1,4-dione

C16H24N4O6 — CID 23331287

IUPAC2,5-bis(aziridin-1-yl)-3,6-bis(1,1-dihydroxypropylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCCC(O)(O)NC1=C(N2CC2)C(=O)C(NC(O)(O)CC)=C(N2CC2)C1=O
InChIInChI=1S/C16H24N4O6/c1-3-15(23,24)17-9-11(19-5-6-19)14(22)10(18-16(25,26)4-2)12(13(9)21)20-7-8-20/h17-18,23-26H,3-8H2,1-2H3
InChIKeyAVVKITJEUQIFFW-UHFFFAOYSA-N
MW368.39 g/mol
LogP-2.53
Rot. Bonds8

About 2,5-bis(aziridin-1-yl)-3,6-bis(1,1-dihydroxypropylamino)cyclohexa-2,5-diene-1,4-dione

2,5-bis(aziridin-1-yl)-3,6-bis(1,1-dihydroxypropylamino)cyclohexa-2,5-diene-1,4-dione (PubChem CID 23331287) has the molecular formula C16H24N4O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is 2,5-bis(aziridin-1-yl)-3,6-bis(1,1-dihydroxypropylamino)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis(aziridin-1-yl)-3,6-bis(1,1-dihydroxypropylamino)cyclohexa-2,5-diene-1,4-dione
PubChem CID23331287
Molecular FormulaC16H24N4O6
Molecular Weight368.39 g/mol
Exact Mass368.17
IUPAC Name2,5-bis(aziridin-1-yl)-3,6-bis(1,1-dihydroxypropylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCCC(O)(O)NC1=C(N2CC2)C(=O)C(NC(O)(O)CC)=C(N2CC2)C1=O
InChIInChI=1S/C16H24N4O6/c1-3-15(23,24)17-9-11(19-5-6-19)14(22)10(18-16(25,26)4-2)12(13(9)21)20-7-8-20/h17-18,23-26H,3-8H2,1-2H3
InChIKeyAVVKITJEUQIFFW-UHFFFAOYSA-N
XLogP-2.53
TPSA145.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.39
LogP ≤ 5-2.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(aziridin-1-yl)-3,6-bis(1,1-dihydroxypropylamino)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis(aziridin-1-yl)-3,6-bis(1,1-dihydroxypropylamino)cyclohexa-2,5-diene-1,4-dione (CID 23331287) is 2,5-bis(aziridin-1-yl)-3,6-bis(1,1-dihydroxypropylamino)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis(aziridin-1-yl)-3,6-bis(1,1-dihydroxypropylamino)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis(aziridin-1-yl)-3,6-bis(1,1-dihydroxypropylamino)cyclohexa-2,5-diene-1,4-dione is CCC(O)(O)NC1=C(N2CC2)C(=O)C(NC(O)(O)CC)=C(N2CC2)C1=O.
What is the InChIKey of 2,5-bis(aziridin-1-yl)-3,6-bis(1,1-dihydroxypropylamino)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is AVVKITJEUQIFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O6/c1-3-15(23,24)17-9-11(19-5-6-19)14(22)10(18-16(25,26)4-2)12(13(9)21)20-7-8-20/h17-18,23-26H,3-8H2,1-2H3.
What are the key properties of 2,5-bis(aziridin-1-yl)-3,6-bis(1,1-dihydroxypropylamino)cyclohexa-2,5-diene-1,4-dione?
2,5-bis(aziridin-1-yl)-3,6-bis(1,1-dihydroxypropylamino)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 368.39 g/mol, XLogP of -2.53, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(aziridin-1-yl)-3,6-bis(1,1-dihydroxypropylamino)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 23331287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).