4-amino-N,N'-bis(hydroxymethyl)-4-[3-(hydroxymethylamino)-3-oxopropyl]heptanediamide

C13H26N4O6 — CID 58593439

IUPAC4-amino-N,N'-bis(hydroxymethyl)-4-[3-(hydroxymethylamino)-3-oxopropyl]heptanediamide
SMILESNC(CCC(=O)NCO)(CCC(=O)NCO)CCC(=O)NCO
InChIInChI=1S/C13H26N4O6/c14-13(4-1-10(21)15-7-18,5-2-11(22)16-8-19)6-3-12(23)17-9-20/h18-20H,1-9,14H2,(H,15,21)(H,16,22)(H,17,23)
InChIKeyBFMVAEAGFIBNAH-UHFFFAOYSA-N
MW334.37 g/mol
LogP-2.78
Rot. Bonds12

About 4-amino-N,N'-bis(hydroxymethyl)-4-[3-(hydroxymethylamino)-3-oxopropyl]heptanediamide

4-amino-N,N'-bis(hydroxymethyl)-4-[3-(hydroxymethylamino)-3-oxopropyl]heptanediamide (PubChem CID 58593439) has the molecular formula C13H26N4O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is 4-amino-N,N'-bis(hydroxymethyl)-4-[3-(hydroxymethylamino)-3-oxopropyl]heptanediamide.

Molecular Properties

Compound Name4-amino-N,N'-bis(hydroxymethyl)-4-[3-(hydroxymethylamino)-3-oxopropyl]heptanediamide
PubChem CID58593439
Molecular FormulaC13H26N4O6
Molecular Weight334.37 g/mol
Exact Mass334.19
IUPAC Name4-amino-N,N'-bis(hydroxymethyl)-4-[3-(hydroxymethylamino)-3-oxopropyl]heptanediamide
SMILESNC(CCC(=O)NCO)(CCC(=O)NCO)CCC(=O)NCO
InChIInChI=1S/C13H26N4O6/c14-13(4-1-10(21)15-7-18,5-2-11(22)16-8-19)6-3-12(23)17-9-20/h18-20H,1-9,14H2,(H,15,21)(H,16,22)(H,17,23)
InChIKeyBFMVAEAGFIBNAH-UHFFFAOYSA-N
XLogP-2.78
TPSA174.01 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.37
LogP ≤ 5-2.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N,N'-bis(hydroxymethyl)-4-[3-(hydroxymethylamino)-3-oxopropyl]heptanediamide?
The IUPAC name of 4-amino-N,N'-bis(hydroxymethyl)-4-[3-(hydroxymethylamino)-3-oxopropyl]heptanediamide (CID 58593439) is 4-amino-N,N'-bis(hydroxymethyl)-4-[3-(hydroxymethylamino)-3-oxopropyl]heptanediamide.
What is the SMILES notation for 4-amino-N,N'-bis(hydroxymethyl)-4-[3-(hydroxymethylamino)-3-oxopropyl]heptanediamide?
The canonical SMILES for 4-amino-N,N'-bis(hydroxymethyl)-4-[3-(hydroxymethylamino)-3-oxopropyl]heptanediamide is NC(CCC(=O)NCO)(CCC(=O)NCO)CCC(=O)NCO.
What is the InChIKey of 4-amino-N,N'-bis(hydroxymethyl)-4-[3-(hydroxymethylamino)-3-oxopropyl]heptanediamide?
The InChIKey is BFMVAEAGFIBNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O6/c14-13(4-1-10(21)15-7-18,5-2-11(22)16-8-19)6-3-12(23)17-9-20/h18-20H,1-9,14H2,(H,15,21)(H,16,22)(H,17,23).
What are the key properties of 4-amino-N,N'-bis(hydroxymethyl)-4-[3-(hydroxymethylamino)-3-oxopropyl]heptanediamide?
4-amino-N,N'-bis(hydroxymethyl)-4-[3-(hydroxymethylamino)-3-oxopropyl]heptanediamide has a molecular weight of 334.37 g/mol, XLogP of -2.78, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N,N'-bis(hydroxymethyl)-4-[3-(hydroxymethylamino)-3-oxopropyl]heptanediamide is sourced from PubChem (CID 58593439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).