CID 157344657

C43H82BN9O12 — CID 157344657

IUPAC—
SMILESC=CC#N.N#CCCOCC(COCCC#N)(COCCC#N)COCCC#N.NCCCOCC(COCCCN)(COCCCN)COCCCN.OCC(CO)(CO)CO.[B]C
InChIInChI=1S/C17H40N4O4.C17H24N4O4.C5H12O4.C3H3N.CH3B/c2*18-5-1-9-22-13-17(14-23-10-2-6-19,15-24-11-3-7-20)16-25-12-4-8-21;6-1-5(2-7,3-8)4-9;1-2-3-4;1-2/h1-16,18-21H2;1-4,9-16H2;6-9H,1-4H2;2H,1H2;1H3
InChIKeyNYCNZGOIYYJLNA-UHFFFAOYSA-N
MW927.99 g/mol
LogP-0.03
Rot. Bonds40

About CID 157344657

CID 157344657 (PubChem CID 157344657) has the molecular formula C43H82BN9O12 and a molecular weight of 927.99 g/mol.

Molecular Properties

Compound NameCID 157344657
PubChem CID157344657
Molecular FormulaC43H82BN9O12
Molecular Weight927.99 g/mol
Exact Mass927.62
IUPAC Name—
SMILESC=CC#N.N#CCCOCC(COCCC#N)(COCCC#N)COCCC#N.NCCCOCC(COCCCN)(COCCCN)COCCCN.OCC(CO)(CO)CO.[B]C
InChIInChI=1S/C17H40N4O4.C17H24N4O4.C5H12O4.C3H3N.CH3B/c2*18-5-1-9-22-13-17(14-23-10-2-6-19,15-24-11-3-7-20)16-25-12-4-8-21;6-1-5(2-7,3-8)4-9;1-2-3-4;1-2/h1-16,18-21H2;1-4,9-16H2;6-9H,1-4H2;2H,1H2;1H3
InChIKeyNYCNZGOIYYJLNA-UHFFFAOYSA-N
XLogP-0.03
TPSA377.79 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds40
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.99
LogP ≤ 5-0.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminopropoxymethyl)-2-butylpropane-1,3-diol
CID 135255825
3-[2,2-bis(hydroxymethyl)-3-(2-isocyanoethoxy)propoxy]propanenitrile
CID 23382011
3-[2-(2-cyanoethoxymethyl)-2-ethylbutoxy]propanenitrile
CID 58461553
2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[2-amino-3-(3-oxobutoxy)-2-(3-oxobutoxymethyl)propoxy]butan-2-one;prop-2-enenitrile
CID 160966622
3-[2-[2-(2-cyanoethoxy)ethyl-methylamino]ethoxy]propanenitrile;2-[2-hydroxyethyl(methyl)amino]ethanol;methane;prop-2-enenitrile
CID 161225112
6-(2-aminoethoxymethyl)-6-(2-cyanoethoxymethyl)-7-propoxyheptanenitrile
CID 88914376
methanol;3-methoxypropanenitrile;prop-2-enenitrile
CID 163626340
propane-1,3-diamine;prop-2-enenitrile
CID 88784773
3-[2,2-bis[(3-amino-3-iminopropoxy)methyl]-3-(2-cyanoethoxy)propoxy]propanimidamide;ethane
CID 143800393
3-(2-aminoethoxy)propanenitrile;hydrochloride
CID 86645514
3-[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-(2-isocyanoethoxymethyl)propoxy]propanenitrile
CID 23569594
3-(4-propoxybutoxy)propanenitrile
CID 146175563

Frequently Asked Questions

What is the IUPAC name of CID 157344657?
The IUPAC name of CID 157344657 (CID 157344657) is not available.
What is the SMILES notation for CID 157344657?
The canonical SMILES for CID 157344657 is C=CC#N.N#CCCOCC(COCCC#N)(COCCC#N)COCCC#N.NCCCOCC(COCCCN)(COCCCN)COCCCN.OCC(CO)(CO)CO.[B]C.
What is the InChIKey of CID 157344657?
The InChIKey is NYCNZGOIYYJLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H40N4O4.C17H24N4O4.C5H12O4.C3H3N.CH3B/c2*18-5-1-9-22-13-17(14-23-10-2-6-19,15-24-11-3-7-20)16-25-12-4-8-21;6-1-5(2-7,3-8)4-9;1-2-3-4;1-2/h1-16,18-21H2;1-4,9-16H2;6-9H,1-4H2;2H,1H2;1H3.
What are the key properties of CID 157344657?
CID 157344657 has a molecular weight of 927.99 g/mol, XLogP of -0.03, 40 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157344657 is sourced from PubChem (CID 157344657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).