dimethyl-octyl-(3-phosphonopropyl)azanium

C13H31NO3P+ — CID 146680043

IUPACdimethyl-octyl-(3-phosphonopropyl)azanium
SMILESCCCCCCCC[N+](C)(C)CCCP(=O)(O)O
InChIInChI=1S/C13H30NO3P/c1-4-5-6-7-8-9-11-14(2,3)12-10-13-18(15,16)17/h4-13H2,1-3H3,(H-,15,16,17)/p+1
InChIKeyMWXJBNKUXSSNLD-UHFFFAOYSA-O
MW280.37 g/mol
LogP2.99
Rot. Bonds11

About dimethyl-octyl-(3-phosphonopropyl)azanium

dimethyl-octyl-(3-phosphonopropyl)azanium (PubChem CID 146680043) has the molecular formula C13H31NO3P+ and a molecular weight of 280.37 g/mol. Its IUPAC name is dimethyl-octyl-(3-phosphonopropyl)azanium.

Molecular Properties

Compound Namedimethyl-octyl-(3-phosphonopropyl)azanium
PubChem CID146680043
Molecular FormulaC13H31NO3P+
Molecular Weight280.37 g/mol
Exact Mass280.20
IUPAC Namedimethyl-octyl-(3-phosphonopropyl)azanium
SMILESCCCCCCCC[N+](C)(C)CCCP(=O)(O)O
InChIInChI=1S/C13H30NO3P/c1-4-5-6-7-8-9-11-14(2,3)12-10-13-18(15,16)17/h4-13H2,1-3H3,(H-,15,16,17)/p+1
InChIKeyMWXJBNKUXSSNLD-UHFFFAOYSA-O
XLogP2.99
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl-octadecyl-(3-phosphonopropyl)azanium bromide
CID 118309777
dimethyl-octadecyl-(12-phosphonododecyl)azanium bromide
CID 135367903
dihydrogen phosphate;dodecyl-dimethyl-nonylazanium
CID 122481275
decyl-dimethyl-octylazanium;dihydrogen phosphate
CID 122481601
3-[bis(2-phosphonoethyl)amino]propyl-dimethyl-octadecylazanium
CID 90364609
dimethyl(dioctadecyl)azanium phosphate
CID 22751703
tris(heptyl-dimethyl-nonylazanium);phosphate
CID 175158605
hexylphosphonic acid;octylphosphonic acid
CID 155346901
octadecylphosphonic acid;zirconium
CID 87308115
dodecylphosphonic acid;phosphoric acid
CID 88779225
CID 86733794
CID 86733794
dimethyl-pentyl-tridecylazanium
CID 160884159

Frequently Asked Questions

What is the IUPAC name of dimethyl-octyl-(3-phosphonopropyl)azanium?
The IUPAC name of dimethyl-octyl-(3-phosphonopropyl)azanium (CID 146680043) is dimethyl-octyl-(3-phosphonopropyl)azanium.
What is the SMILES notation for dimethyl-octyl-(3-phosphonopropyl)azanium?
The canonical SMILES for dimethyl-octyl-(3-phosphonopropyl)azanium is CCCCCCCC[N+](C)(C)CCCP(=O)(O)O.
What is the InChIKey of dimethyl-octyl-(3-phosphonopropyl)azanium?
The InChIKey is MWXJBNKUXSSNLD-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H30NO3P/c1-4-5-6-7-8-9-11-14(2,3)12-10-13-18(15,16)17/h4-13H2,1-3H3,(H-,15,16,17)/p+1.
What are the key properties of dimethyl-octyl-(3-phosphonopropyl)azanium?
dimethyl-octyl-(3-phosphonopropyl)azanium has a molecular weight of 280.37 g/mol, XLogP of 2.99, 11 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-octyl-(3-phosphonopropyl)azanium is sourced from PubChem (CID 146680043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).