butyl-[2-cyanoethoxy(hydroxy)phosphanyl]-di(propan-2-yl)azanium

C13H28N2O2P+ — CID 91483305

IUPACbutyl-[2-cyanoethoxy(hydroxy)phosphanyl]-di(propan-2-yl)azanium
SMILESCCCC[N+](C(C)C)(C(C)C)P(O)OCCC#N
InChIInChI=1S/C13H28N2O2P/c1-6-7-10-15(12(2)3,13(4)5)18(16)17-11-8-9-14/h12-13,16H,6-8,10-11H2,1-5H3/q+1
InChIKeyPLVXGNUSZZRWSP-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.57
Rot. Bonds9

About butyl-[2-cyanoethoxy(hydroxy)phosphanyl]-di(propan-2-yl)azanium

butyl-[2-cyanoethoxy(hydroxy)phosphanyl]-di(propan-2-yl)azanium (PubChem CID 91483305) has the molecular formula C13H28N2O2P+ and a molecular weight of 275.35 g/mol. Its IUPAC name is butyl-[2-cyanoethoxy(hydroxy)phosphanyl]-di(propan-2-yl)azanium.

Molecular Properties

Compound Namebutyl-[2-cyanoethoxy(hydroxy)phosphanyl]-di(propan-2-yl)azanium
PubChem CID91483305
Molecular FormulaC13H28N2O2P+
Molecular Weight275.35 g/mol
Exact Mass275.19
IUPAC Namebutyl-[2-cyanoethoxy(hydroxy)phosphanyl]-di(propan-2-yl)azanium
SMILESCCCC[N+](C(C)C)(C(C)C)P(O)OCCC#N
InChIInChI=1S/C13H28N2O2P/c1-6-7-10-15(12(2)3,13(4)5)18(16)17-11-8-9-14/h12-13,16H,6-8,10-11H2,1-5H3/q+1
InChIKeyPLVXGNUSZZRWSP-UHFFFAOYSA-N
XLogP3.57
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl-[2-cyanoethoxy(hydroxy)phosphanyl]-di(propan-2-yl)azanium?
The IUPAC name of butyl-[2-cyanoethoxy(hydroxy)phosphanyl]-di(propan-2-yl)azanium (CID 91483305) is butyl-[2-cyanoethoxy(hydroxy)phosphanyl]-di(propan-2-yl)azanium.
What is the SMILES notation for butyl-[2-cyanoethoxy(hydroxy)phosphanyl]-di(propan-2-yl)azanium?
The canonical SMILES for butyl-[2-cyanoethoxy(hydroxy)phosphanyl]-di(propan-2-yl)azanium is CCCC[N+](C(C)C)(C(C)C)P(O)OCCC#N.
What is the InChIKey of butyl-[2-cyanoethoxy(hydroxy)phosphanyl]-di(propan-2-yl)azanium?
The InChIKey is PLVXGNUSZZRWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2P/c1-6-7-10-15(12(2)3,13(4)5)18(16)17-11-8-9-14/h12-13,16H,6-8,10-11H2,1-5H3/q+1.
What are the key properties of butyl-[2-cyanoethoxy(hydroxy)phosphanyl]-di(propan-2-yl)azanium?
butyl-[2-cyanoethoxy(hydroxy)phosphanyl]-di(propan-2-yl)azanium has a molecular weight of 275.35 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[2-cyanoethoxy(hydroxy)phosphanyl]-di(propan-2-yl)azanium is sourced from PubChem (CID 91483305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).