cycloundecyl-dimethyl-nonylazanium;phosphoric acid

C22H49NO4P+ — CID 175529024

IUPACcycloundecyl-dimethyl-nonylazanium;phosphoric acid
SMILESCCCCCCCCC[N+](C)(C)C1CCCCCCCCCC1.O=P(O)(O)O
InChIInChI=1S/C22H46N.H3O4P/c1-4-5-6-7-12-15-18-21-23(2,3)22-19-16-13-10-8-9-11-14-17-20-22;1-5(2,3)4/h22H,4-21H2,1-3H3;(H3,1,2,3,4)/q+1;
InChIKeyVQPNJQVUVMGRER-UHFFFAOYSA-N
MW422.61 g/mol
LogP6.17
Rot. Bonds9

About cycloundecyl-dimethyl-nonylazanium;phosphoric acid

cycloundecyl-dimethyl-nonylazanium;phosphoric acid (PubChem CID 175529024) has the molecular formula C22H49NO4P+ and a molecular weight of 422.61 g/mol. Its IUPAC name is cycloundecyl-dimethyl-nonylazanium;phosphoric acid.

Molecular Properties

Compound Namecycloundecyl-dimethyl-nonylazanium;phosphoric acid
PubChem CID175529024
Molecular FormulaC22H49NO4P+
Molecular Weight422.61 g/mol
Exact Mass422.34
IUPAC Namecycloundecyl-dimethyl-nonylazanium;phosphoric acid
SMILESCCCCCCCCC[N+](C)(C)C1CCCCCCCCCC1.O=P(O)(O)O
InChIInChI=1S/C22H46N.H3O4P/c1-4-5-6-7-12-15-18-21-23(2,3)22-19-16-13-10-8-9-11-14-17-20-22;1-5(2,3)4/h22H,4-21H2,1-3H3;(H3,1,2,3,4)/q+1;
InChIKeyVQPNJQVUVMGRER-UHFFFAOYSA-N
XLogP6.17
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 56.17
H-Bond Donors ≤ 53
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

cyclododecyl-dimethyl-nonylazanium
CID 175529320
CID 158406819
CID 158406819
N-heptadecyl-N-methylcyclohexanamine oxide
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cyclohexane;phosphoric acid;bis(tetradecane)
CID 175142531
cyclohexyl-dimethyl-[5-(trimethylazaniumyl)pentyl]azanium dibromide
CID 171669807
cyclopropyl-[2-[hydroxy(octadecoxy)phosphoryl]oxyethyl]-dimethylazanium
CID 45273064
phosphoric acid;trimethyl(undecyl)azanium
CID 175157190
(2-hydroxycyclohexyl)-dimethyl-pentadecylazanium bromide
CID 70636553
cyclohexyl-dipropyl-tetradecylazanium
CID 14671689
dodecane;phosphoric acid
CID 88801558
CID 159556097
CID 159556097
dodecyl(triethyl)azanium;phosphoric acid
CID 87142595

Frequently Asked Questions

What is the IUPAC name of cycloundecyl-dimethyl-nonylazanium;phosphoric acid?
The IUPAC name of cycloundecyl-dimethyl-nonylazanium;phosphoric acid (CID 175529024) is cycloundecyl-dimethyl-nonylazanium;phosphoric acid.
What is the SMILES notation for cycloundecyl-dimethyl-nonylazanium;phosphoric acid?
The canonical SMILES for cycloundecyl-dimethyl-nonylazanium;phosphoric acid is CCCCCCCCC[N+](C)(C)C1CCCCCCCCCC1.O=P(O)(O)O.
What is the InChIKey of cycloundecyl-dimethyl-nonylazanium;phosphoric acid?
The InChIKey is VQPNJQVUVMGRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N.H3O4P/c1-4-5-6-7-12-15-18-21-23(2,3)22-19-16-13-10-8-9-11-14-17-20-22;1-5(2,3)4/h22H,4-21H2,1-3H3;(H3,1,2,3,4)/q+1;.
What are the key properties of cycloundecyl-dimethyl-nonylazanium;phosphoric acid?
cycloundecyl-dimethyl-nonylazanium;phosphoric acid has a molecular weight of 422.61 g/mol, XLogP of 6.17, 9 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cycloundecyl-dimethyl-nonylazanium;phosphoric acid is sourced from PubChem (CID 175529024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).