4-(4-chlorophenyl)butyl-diethyl-heptylazanium;dihydrogen phosphate

C21H39ClNO4P — CID 6917809

IUPAC4-(4-chlorophenyl)butyl-diethyl-heptylazanium;dihydrogen phosphate
SMILESCCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1.O=P([O-])(O)O
InChIInChI=1S/C21H37ClN.H3O4P/c1-4-7-8-9-11-18-23(5-2,6-3)19-12-10-13-20-14-16-21(22)17-15-20;1-5(2,3)4/h14-17H,4-13,18-19H2,1-3H3;(H3,1,2,3,4)/q+1;/p-1
InChIKeyHBLQZEWZVJXHKQ-UHFFFAOYSA-M
MW435.97 g/mol
LogP4.93
Rot. Bonds13

About 4-(4-chlorophenyl)butyl-diethyl-heptylazanium;dihydrogen phosphate

4-(4-chlorophenyl)butyl-diethyl-heptylazanium;dihydrogen phosphate (PubChem CID 6917809) has the molecular formula C21H39ClNO4P and a molecular weight of 435.97 g/mol. Its IUPAC name is 4-(4-chlorophenyl)butyl-diethyl-heptylazanium;dihydrogen phosphate.

Molecular Properties

Compound Name4-(4-chlorophenyl)butyl-diethyl-heptylazanium;dihydrogen phosphate
PubChem CID6917809
Molecular FormulaC21H39ClNO4P
Molecular Weight435.97 g/mol
Exact Mass435.23
IUPAC Name4-(4-chlorophenyl)butyl-diethyl-heptylazanium;dihydrogen phosphate
SMILESCCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1.O=P([O-])(O)O
InChIInChI=1S/C21H37ClN.H3O4P/c1-4-7-8-9-11-18-23(5-2,6-3)19-12-10-13-20-14-16-21(22)17-15-20;1-5(2,3)4/h14-17H,4-13,18-19H2,1-3H3;(H3,1,2,3,4)/q+1;/p-1
InChIKeyHBLQZEWZVJXHKQ-UHFFFAOYSA-M
XLogP4.93
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.97
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)butyl-diethyl-heptylazanium;dihydrogen phosphate?
The IUPAC name of 4-(4-chlorophenyl)butyl-diethyl-heptylazanium;dihydrogen phosphate (CID 6917809) is 4-(4-chlorophenyl)butyl-diethyl-heptylazanium;dihydrogen phosphate.
What is the SMILES notation for 4-(4-chlorophenyl)butyl-diethyl-heptylazanium;dihydrogen phosphate?
The canonical SMILES for 4-(4-chlorophenyl)butyl-diethyl-heptylazanium;dihydrogen phosphate is CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1.O=P([O-])(O)O.
What is the InChIKey of 4-(4-chlorophenyl)butyl-diethyl-heptylazanium;dihydrogen phosphate?
The InChIKey is HBLQZEWZVJXHKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H37ClN.H3O4P/c1-4-7-8-9-11-18-23(5-2,6-3)19-12-10-13-20-14-16-21(22)17-15-20;1-5(2,3)4/h14-17H,4-13,18-19H2,1-3H3;(H3,1,2,3,4)/q+1;/p-1.
What are the key properties of 4-(4-chlorophenyl)butyl-diethyl-heptylazanium;dihydrogen phosphate?
4-(4-chlorophenyl)butyl-diethyl-heptylazanium;dihydrogen phosphate has a molecular weight of 435.97 g/mol, XLogP of 4.93, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)butyl-diethyl-heptylazanium;dihydrogen phosphate is sourced from PubChem (CID 6917809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).