3-[3-[3-[3-[3-[3-[bis[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-(2-cyanoethoxy)propyl]amino]propoxy]propanenitrile

C78H140N14O13 — CID 11320859

IUPAC3-[3-[3-[3-[3-[3-[bis[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-(2-cyanoethoxy)propyl]amino]propoxy]propanenitrile
SMILESN#CCCOCCCN(CCCOCCC#N)CCCOCCCN(CCCOCCCN(CCCOCCC#N)CCCOCCC#N)CCCOCCCN(CCCOCCCN(CCCOCCC#N)CCCOCCC#N)CCCOCCCN(CCCOCCC#N)CCCOCCC#N
InChIInChI=1S/C78H140N14O13/c79-27-1-53-93-61-9-35-87(36-10-62-94-54-2-28-80)43-17-69-101-73-21-47-91(48-22-74-102-70-18-44-88(37-11-63-95-55-3-29-81)38-12-64-96-56-4-30-82)51-25-77-105-78-26-52-92(49-23-75-103-71-19-45-89(39-13-65-97-57-5-31-83)40-14-66-98-58-6-32-84)50-24-76-104-72-20-46-90(41-15-67-99-59-7-33-85)42-16-68-100-60-8-34-86/h1-26,35-78H2
InChIKeyODVCONFUHPUXFB-UHFFFAOYSA-N
MW1482.06 g/mol
LogP9.35
Rot. Bonds88

About 3-[3-[3-[3-[3-[3-[bis[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-(2-cyanoethoxy)propyl]amino]propoxy]propanenitrile

3-[3-[3-[3-[3-[3-[bis[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-(2-cyanoethoxy)propyl]amino]propoxy]propanenitrile (PubChem CID 11320859) has the molecular formula C78H140N14O13 and a molecular weight of 1482.06 g/mol. Its IUPAC name is 3-[3-[3-[3-[3-[3-[bis[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-(2-cyanoethoxy)propyl]amino]propoxy]propanenitrile.

Molecular Properties

Compound Name3-[3-[3-[3-[3-[3-[bis[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-(2-cyanoethoxy)propyl]amino]propoxy]propanenitrile
PubChem CID11320859
Molecular FormulaC78H140N14O13
Molecular Weight1482.06 g/mol
Exact Mass1481.07
IUPAC Name3-[3-[3-[3-[3-[3-[bis[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-(2-cyanoethoxy)propyl]amino]propoxy]propanenitrile
SMILESN#CCCOCCCN(CCCOCCC#N)CCCOCCCN(CCCOCCCN(CCCOCCC#N)CCCOCCC#N)CCCOCCCN(CCCOCCCN(CCCOCCC#N)CCCOCCC#N)CCCOCCCN(CCCOCCC#N)CCCOCCC#N
InChIInChI=1S/C78H140N14O13/c79-27-1-53-93-61-9-35-87(36-10-62-94-54-2-28-80)43-17-69-101-73-21-47-91(48-22-74-102-70-18-44-88(37-11-63-95-55-3-29-81)38-12-64-96-56-4-30-82)51-25-77-105-78-26-52-92(49-23-75-103-71-19-45-89(39-13-65-97-57-5-31-83)40-14-66-98-58-6-32-84)50-24-76-104-72-20-46-90(41-15-67-99-59-7-33-85)42-16-68-100-60-8-34-86/h1-26,35-78H2
InChIKeyODVCONFUHPUXFB-UHFFFAOYSA-N
XLogP9.35
TPSA329.75 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds88
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001482.06
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 3-[3-[3-[3-[3-[3-[bis[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-(2-cyanoethoxy)propyl]amino]propoxy]propanenitrile with MolForge

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Related Compounds

3-[2-[2-[2-[2-(2-cyanoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanenitrile
CID 13446505
6-(2-cyanoethoxy)hexanenitrile
CID 142730413
butanenitrile;2-[3-[2-(2-hydroxyethoxy)ethyl-propylamino]propoxy]ethanol
CID 144560794
3-[2-cyanoethyl(3-methoxypropyl)amino]propanenitrile
CID 22497852
3-(4-propoxybutoxy)propanenitrile
CID 146175563
5-[4-cyanobutyl-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]pentanenitrile
CID 88853553
3-[bis[2-(2-cyanoethoxy)ethyl]amino]propanamide
CID 71413889
3-[2-[2-[2-(2-cyanoethoxy)ethoxymethoxy]ethoxymethoxy]ethoxy]propanenitrile
CID 151275278
3-(4,4,4-trifluorobutoxy)propanenitrile
CID 82788617
4-(cyanomethoxy)butanenitrile
CID 142730412
4-but-3-ynoxybutanenitrile
CID 134336232
3-(2-aminoethoxy)propanenitrile;hydrochloride
CID 86645514

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[3-[3-[3-[bis[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-(2-cyanoethoxy)propyl]amino]propoxy]propanenitrile?
The IUPAC name of 3-[3-[3-[3-[3-[3-[bis[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-(2-cyanoethoxy)propyl]amino]propoxy]propanenitrile (CID 11320859) is 3-[3-[3-[3-[3-[3-[bis[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-(2-cyanoethoxy)propyl]amino]propoxy]propanenitrile.
What is the SMILES notation for 3-[3-[3-[3-[3-[3-[bis[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-(2-cyanoethoxy)propyl]amino]propoxy]propanenitrile?
The canonical SMILES for 3-[3-[3-[3-[3-[3-[bis[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-(2-cyanoethoxy)propyl]amino]propoxy]propanenitrile is N#CCCOCCCN(CCCOCCC#N)CCCOCCCN(CCCOCCCN(CCCOCCC#N)CCCOCCC#N)CCCOCCCN(CCCOCCCN(CCCOCCC#N)CCCOCCC#N)CCCOCCCN(CCCOCCC#N)CCCOCCC#N.
What is the InChIKey of 3-[3-[3-[3-[3-[3-[bis[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-(2-cyanoethoxy)propyl]amino]propoxy]propanenitrile?
The InChIKey is ODVCONFUHPUXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H140N14O13/c79-27-1-53-93-61-9-35-87(36-10-62-94-54-2-28-80)43-17-69-101-73-21-47-91(48-22-74-102-70-18-44-88(37-11-63-95-55-3-29-81)38-12-64-96-56-4-30-82)51-25-77-105-78-26-52-92(49-23-75-103-71-19-45-89(39-13-65-97-57-5-31-83)40-14-66-98-58-6-32-84)50-24-76-104-72-20-46-90(41-15-67-99-59-7-33-85)42-16-68-100-60-8-34-86/h1-26,35-78H2.
What are the key properties of 3-[3-[3-[3-[3-[3-[bis[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-(2-cyanoethoxy)propyl]amino]propoxy]propanenitrile?
3-[3-[3-[3-[3-[3-[bis[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-(2-cyanoethoxy)propyl]amino]propoxy]propanenitrile has a molecular weight of 1482.06 g/mol, XLogP of 9.35, 88 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[3-[3-[3-[bis[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-(2-cyanoethoxy)propyl]amino]propoxy]propanenitrile is sourced from PubChem (CID 11320859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).