ethane;2-(methylamino)pentanedial;bis(2-(methylamino)propane-1,3-diol)

C18H45N3O6 — CID 178167308

IUPACethane;2-(methylamino)pentanedial;bis(2-(methylamino)propane-1,3-diol)
SMILESCC.CC.CNC(C=O)CCC=O.CNC(CO)CO.CNC(CO)CO
InChIInChI=1S/C6H11NO2.2C4H11NO2.2C2H6/c1-7-6(5-9)3-2-4-8;2*1-5-4(2-6)3-7;2*1-2/h4-7H,2-3H2,1H3;2*4-7H,2-3H2,1H3;2*1-2H3
InChIKeyGCSNPMUNXKKMTA-UHFFFAOYSA-N
MW399.57 g/mol
LogP-1.08
Rot. Bonds11

About ethane;2-(methylamino)pentanedial;bis(2-(methylamino)propane-1,3-diol)

ethane;2-(methylamino)pentanedial;bis(2-(methylamino)propane-1,3-diol) (PubChem CID 178167308) has the molecular formula C18H45N3O6 and a molecular weight of 399.57 g/mol. Its IUPAC name is ethane;2-(methylamino)pentanedial;bis(2-(methylamino)propane-1,3-diol).

Molecular Properties

Compound Nameethane;2-(methylamino)pentanedial;bis(2-(methylamino)propane-1,3-diol)
PubChem CID178167308
Molecular FormulaC18H45N3O6
Molecular Weight399.57 g/mol
Exact Mass399.33
IUPAC Nameethane;2-(methylamino)pentanedial;bis(2-(methylamino)propane-1,3-diol)
SMILESCC.CC.CNC(C=O)CCC=O.CNC(CO)CO.CNC(CO)CO
InChIInChI=1S/C6H11NO2.2C4H11NO2.2C2H6/c1-7-6(5-9)3-2-4-8;2*1-5-4(2-6)3-7;2*1-2/h4-7H,2-3H2,1H3;2*4-7H,2-3H2,1H3;2*1-2H3
InChIKeyGCSNPMUNXKKMTA-UHFFFAOYSA-N
XLogP-1.08
TPSA151.15 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.57
LogP ≤ 5-1.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-4-(methylamino)pentanal
CID 146366173
(2S)-2-(methylamino)-4-sulfanylbutanal
CID 54280108
(4R)-5-hydroxy-4-methylpentanal
CID 130949697
(4S)-5-hydroxy-4-methylpentanal
CID 172722618
(2S)-4-methoxy-2-(methylamino)butanal
CID 145050464
(2S)-2-(methylamino)-4-oxopentanal
CID 59947269
ethane;methanamine;N'-[4-(methylamino)-5-oxopentyl]methanimidamide
CID 177242165
[4-(methylamino)-5-oxopentyl]urea
CID 123241233
3-ethoxy-2-(methylamino)propanal
CID 162184376
2-(methylamino)pentane-1,4-diol
CID 90884823
4-(1,5-dioxopentan-2-ylamino)butanamide
CID 169158983
4-(methylamino)-5-(4-methylphenyl)pentanal
CID 144898654

Frequently Asked Questions

What is the IUPAC name of ethane;2-(methylamino)pentanedial;bis(2-(methylamino)propane-1,3-diol)?
The IUPAC name of ethane;2-(methylamino)pentanedial;bis(2-(methylamino)propane-1,3-diol) (CID 178167308) is ethane;2-(methylamino)pentanedial;bis(2-(methylamino)propane-1,3-diol).
What is the SMILES notation for ethane;2-(methylamino)pentanedial;bis(2-(methylamino)propane-1,3-diol)?
The canonical SMILES for ethane;2-(methylamino)pentanedial;bis(2-(methylamino)propane-1,3-diol) is CC.CC.CNC(C=O)CCC=O.CNC(CO)CO.CNC(CO)CO.
What is the InChIKey of ethane;2-(methylamino)pentanedial;bis(2-(methylamino)propane-1,3-diol)?
The InChIKey is GCSNPMUNXKKMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2.2C4H11NO2.2C2H6/c1-7-6(5-9)3-2-4-8;2*1-5-4(2-6)3-7;2*1-2/h4-7H,2-3H2,1H3;2*4-7H,2-3H2,1H3;2*1-2H3.
What are the key properties of ethane;2-(methylamino)pentanedial;bis(2-(methylamino)propane-1,3-diol)?
ethane;2-(methylamino)pentanedial;bis(2-(methylamino)propane-1,3-diol) has a molecular weight of 399.57 g/mol, XLogP of -1.08, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(methylamino)pentanedial;bis(2-(methylamino)propane-1,3-diol) is sourced from PubChem (CID 178167308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).