dimethyl-pentyl-(1-tetradecanoyloxypropyl)azanium

C24H50NO2+ — CID 87633464

IUPACdimethyl-pentyl-(1-tetradecanoyloxypropyl)azanium
SMILESCCCCCCCCCCCCCC(=O)OC(CC)[N+](C)(C)CCCCC
InChIInChI=1S/C24H50NO2/c1-6-9-11-12-13-14-15-16-17-18-19-21-24(26)27-23(8-3)25(4,5)22-20-10-7-2/h23H,6-22H2,1-5H3/q+1
InChIKeyDHTOAMMVNAUZAA-UHFFFAOYSA-N
MW384.67 g/mol
LogP7.23
Rot. Bonds19

About dimethyl-pentyl-(1-tetradecanoyloxypropyl)azanium

dimethyl-pentyl-(1-tetradecanoyloxypropyl)azanium (PubChem CID 87633464) has the molecular formula C24H50NO2+ and a molecular weight of 384.67 g/mol. Its IUPAC name is dimethyl-pentyl-(1-tetradecanoyloxypropyl)azanium.

Molecular Properties

Compound Namedimethyl-pentyl-(1-tetradecanoyloxypropyl)azanium
PubChem CID87633464
Molecular FormulaC24H50NO2+
Molecular Weight384.67 g/mol
Exact Mass384.38
IUPAC Namedimethyl-pentyl-(1-tetradecanoyloxypropyl)azanium
SMILESCCCCCCCCCCCCCC(=O)OC(CC)[N+](C)(C)CCCCC
InChIInChI=1S/C24H50NO2/c1-6-9-11-12-13-14-15-16-17-18-19-21-24(26)27-23(8-3)25(4,5)22-20-10-7-2/h23H,6-22H2,1-5H3/q+1
InChIKeyDHTOAMMVNAUZAA-UHFFFAOYSA-N
XLogP7.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.67
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-pentyl-(1-tetradecanoyloxypropyl)azanium?
The IUPAC name of dimethyl-pentyl-(1-tetradecanoyloxypropyl)azanium (CID 87633464) is dimethyl-pentyl-(1-tetradecanoyloxypropyl)azanium.
What is the SMILES notation for dimethyl-pentyl-(1-tetradecanoyloxypropyl)azanium?
The canonical SMILES for dimethyl-pentyl-(1-tetradecanoyloxypropyl)azanium is CCCCCCCCCCCCCC(=O)OC(CC)[N+](C)(C)CCCCC.
What is the InChIKey of dimethyl-pentyl-(1-tetradecanoyloxypropyl)azanium?
The InChIKey is DHTOAMMVNAUZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50NO2/c1-6-9-11-12-13-14-15-16-17-18-19-21-24(26)27-23(8-3)25(4,5)22-20-10-7-2/h23H,6-22H2,1-5H3/q+1.
What are the key properties of dimethyl-pentyl-(1-tetradecanoyloxypropyl)azanium?
dimethyl-pentyl-(1-tetradecanoyloxypropyl)azanium has a molecular weight of 384.67 g/mol, XLogP of 7.23, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-pentyl-(1-tetradecanoyloxypropyl)azanium is sourced from PubChem (CID 87633464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).