3-[(2S,3R,4R,5R)-2,3,4,5-tetrakis(2-cyanoethoxy)-6-(3-iminopropoxy)hexoxy]propanenitrile

C24H34N6O6 — CID 143800330

IUPAC3-[(2S,3R,4R,5R)-2,3,4,5-tetrakis(2-cyanoethoxy)-6-(3-iminopropoxy)hexoxy]propanenitrile
SMILES[H]/N=C/CCOC[C@@H](OCCC#N)[C@@H](OCCC#N)[C@H](OCCC#N)[C@H](COCCC#N)OCCC#N
InChIInChI=1S/C24H34N6O6/c25-7-1-13-31-19-21(33-15-3-9-27)23(35-17-5-11-29)24(36-18-6-12-30)22(34-16-4-10-28)20-32-14-2-8-26/h7,21-25H,1-6,13-20H2/b25-7+/t21-,22+,23-,24-/m1/s1
InChIKeyAFDPOZOXNJGPAH-KCHKOUBLSA-N
MW502.57 g/mol
LogP2.17
Rot. Bonds24

About 3-[(2S,3R,4R,5R)-2,3,4,5-tetrakis(2-cyanoethoxy)-6-(3-iminopropoxy)hexoxy]propanenitrile

3-[(2S,3R,4R,5R)-2,3,4,5-tetrakis(2-cyanoethoxy)-6-(3-iminopropoxy)hexoxy]propanenitrile (PubChem CID 143800330) has the molecular formula C24H34N6O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is 3-[(2S,3R,4R,5R)-2,3,4,5-tetrakis(2-cyanoethoxy)-6-(3-iminopropoxy)hexoxy]propanenitrile.

Molecular Properties

Compound Name3-[(2S,3R,4R,5R)-2,3,4,5-tetrakis(2-cyanoethoxy)-6-(3-iminopropoxy)hexoxy]propanenitrile
PubChem CID143800330
Molecular FormulaC24H34N6O6
Molecular Weight502.57 g/mol
Exact Mass502.25
IUPAC Name3-[(2S,3R,4R,5R)-2,3,4,5-tetrakis(2-cyanoethoxy)-6-(3-iminopropoxy)hexoxy]propanenitrile
SMILES[H]/N=C/CCOC[C@@H](OCCC#N)[C@@H](OCCC#N)[C@H](OCCC#N)[C@H](COCCC#N)OCCC#N
InChIInChI=1S/C24H34N6O6/c25-7-1-13-31-19-21(33-15-3-9-27)23(35-17-5-11-29)24(36-18-6-12-30)22(34-16-4-10-28)20-32-14-2-8-26/h7,21-25H,1-6,13-20H2/b25-7+/t21-,22+,23-,24-/m1/s1
InChIKeyAFDPOZOXNJGPAH-KCHKOUBLSA-N
XLogP2.17
TPSA198.18 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R,4R,5R)-2,3,4,5-tetrakis(2-cyanoethoxy)-6-(3-iminopropoxy)hexoxy]propanenitrile?
The IUPAC name of 3-[(2S,3R,4R,5R)-2,3,4,5-tetrakis(2-cyanoethoxy)-6-(3-iminopropoxy)hexoxy]propanenitrile (CID 143800330) is 3-[(2S,3R,4R,5R)-2,3,4,5-tetrakis(2-cyanoethoxy)-6-(3-iminopropoxy)hexoxy]propanenitrile.
What is the SMILES notation for 3-[(2S,3R,4R,5R)-2,3,4,5-tetrakis(2-cyanoethoxy)-6-(3-iminopropoxy)hexoxy]propanenitrile?
The canonical SMILES for 3-[(2S,3R,4R,5R)-2,3,4,5-tetrakis(2-cyanoethoxy)-6-(3-iminopropoxy)hexoxy]propanenitrile is [H]/N=C/CCOC[C@@H](OCCC#N)[C@@H](OCCC#N)[C@H](OCCC#N)[C@H](COCCC#N)OCCC#N.
What is the InChIKey of 3-[(2S,3R,4R,5R)-2,3,4,5-tetrakis(2-cyanoethoxy)-6-(3-iminopropoxy)hexoxy]propanenitrile?
The InChIKey is AFDPOZOXNJGPAH-KCHKOUBLSA-N. The full InChI is InChI=1S/C24H34N6O6/c25-7-1-13-31-19-21(33-15-3-9-27)23(35-17-5-11-29)24(36-18-6-12-30)22(34-16-4-10-28)20-32-14-2-8-26/h7,21-25H,1-6,13-20H2/b25-7+/t21-,22+,23-,24-/m1/s1.
What are the key properties of 3-[(2S,3R,4R,5R)-2,3,4,5-tetrakis(2-cyanoethoxy)-6-(3-iminopropoxy)hexoxy]propanenitrile?
3-[(2S,3R,4R,5R)-2,3,4,5-tetrakis(2-cyanoethoxy)-6-(3-iminopropoxy)hexoxy]propanenitrile has a molecular weight of 502.57 g/mol, XLogP of 2.17, 24 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R,4R,5R)-2,3,4,5-tetrakis(2-cyanoethoxy)-6-(3-iminopropoxy)hexoxy]propanenitrile is sourced from PubChem (CID 143800330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).