6-[dimethyl(1-phenylheptadecyl)azaniumyl]hexanoate

C31H55NO2 — CID 88815240

IUPAC6-[dimethyl(1-phenylheptadecyl)azaniumyl]hexanoate
SMILESCCCCCCCCCCCCCCCCC(c1ccccc1)[N+](C)(C)CCCCCC(=O)[O-]
InChIInChI=1S/C31H55NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-30(29-24-19-17-20-25-29)32(2,3)28-23-18-22-27-31(33)34/h17,19-20,24-25,30H,4-16,18,21-23,26-28H2,1-3H3
InChIKeyVRTXDRCNVDHMJQ-UHFFFAOYSA-N
MW473.79 g/mol
LogP7.99
Rot. Bonds23

About 6-[dimethyl(1-phenylheptadecyl)azaniumyl]hexanoate

6-[dimethyl(1-phenylheptadecyl)azaniumyl]hexanoate (PubChem CID 88815240) has the molecular formula C31H55NO2 and a molecular weight of 473.79 g/mol. Its IUPAC name is 6-[dimethyl(1-phenylheptadecyl)azaniumyl]hexanoate.

Molecular Properties

Compound Name6-[dimethyl(1-phenylheptadecyl)azaniumyl]hexanoate
PubChem CID88815240
Molecular FormulaC31H55NO2
Molecular Weight473.79 g/mol
Exact Mass473.42
IUPAC Name6-[dimethyl(1-phenylheptadecyl)azaniumyl]hexanoate
SMILESCCCCCCCCCCCCCCCCC(c1ccccc1)[N+](C)(C)CCCCCC(=O)[O-]
InChIInChI=1S/C31H55NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-30(29-24-19-17-20-25-29)32(2,3)28-23-18-22-27-31(33)34/h17,19-20,24-25,30H,4-16,18,21-23,26-28H2,1-3H3
InChIKeyVRTXDRCNVDHMJQ-UHFFFAOYSA-N
XLogP7.99
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.79
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dimethyl-octadecyl-(1-phenylundecyl)azanium
CID 159563872
hexadecyl-dimethyl-(1-phenyltridecyl)azanium chloride
CID 139891430
azane;dihydrogen phosphate;hexadecyl-(3-hydroxy-1-phenylpropyl)-dimethylazanium
CID 175241378
barium(2+);bis(7-phenyloctadecanoate)
CID 101320086
ethyl-dimethyl-(1-phenyloctadecyl)azanium
CID 140807107
ethyl-dimethyl-(1-phenylpentadecyl)azanium
CID 87218313
ethyl-dimethyl-(1-phenylhenicosyl)azanium
CID 140807119
calcium bis(14-phenyloctadecanoate)
CID 101320116
ethyl-dimethyl-(1-phenylundecyl)azanium chloride
CID 140807120
ethyl-dimethyl-(1-phenylnonyl)azanium chloride
CID 88733458
decanoate;phenylmercury(1+)
CID 70457724
barium(2+);bis(17-phenyloctadecanoate)
CID 101320102

Frequently Asked Questions

What is the IUPAC name of 6-[dimethyl(1-phenylheptadecyl)azaniumyl]hexanoate?
The IUPAC name of 6-[dimethyl(1-phenylheptadecyl)azaniumyl]hexanoate (CID 88815240) is 6-[dimethyl(1-phenylheptadecyl)azaniumyl]hexanoate.
What is the SMILES notation for 6-[dimethyl(1-phenylheptadecyl)azaniumyl]hexanoate?
The canonical SMILES for 6-[dimethyl(1-phenylheptadecyl)azaniumyl]hexanoate is CCCCCCCCCCCCCCCCC(c1ccccc1)[N+](C)(C)CCCCCC(=O)[O-].
What is the InChIKey of 6-[dimethyl(1-phenylheptadecyl)azaniumyl]hexanoate?
The InChIKey is VRTXDRCNVDHMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-30(29-24-19-17-20-25-29)32(2,3)28-23-18-22-27-31(33)34/h17,19-20,24-25,30H,4-16,18,21-23,26-28H2,1-3H3.
What are the key properties of 6-[dimethyl(1-phenylheptadecyl)azaniumyl]hexanoate?
6-[dimethyl(1-phenylheptadecyl)azaniumyl]hexanoate has a molecular weight of 473.79 g/mol, XLogP of 7.99, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[dimethyl(1-phenylheptadecyl)azaniumyl]hexanoate is sourced from PubChem (CID 88815240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).