naphthalen-2-ylmethyl 11-pyridin-1-ium-1-ylundecanoate;bromide;hydrate

C27H36BrNO3 — CID 139185470

IUPACnaphthalen-2-ylmethyl 11-pyridin-1-ium-1-ylundecanoate;bromide;hydrate
SMILESO.O=C(CCCCCCCCCC[n+]1ccccc1)OCc1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C27H34NO2.BrH.H2O/c29-27(30-23-24-17-18-25-14-9-10-15-26(25)22-24)16-8-5-3-1-2-4-6-11-19-28-20-12-7-13-21-28;;/h7,9-10,12-15,17-18,20-22H,1-6,8,11,16,19,23H2;1H;1H2/q+1;;/p-1
InChIKeyHHPPKWODYXJVHN-UHFFFAOYSA-M
MW502.49 g/mol
LogP2.56
Rot. Bonds13

About naphthalen-2-ylmethyl 11-pyridin-1-ium-1-ylundecanoate;bromide;hydrate

naphthalen-2-ylmethyl 11-pyridin-1-ium-1-ylundecanoate;bromide;hydrate (PubChem CID 139185470) has the molecular formula C27H36BrNO3 and a molecular weight of 502.49 g/mol. Its IUPAC name is naphthalen-2-ylmethyl 11-pyridin-1-ium-1-ylundecanoate;bromide;hydrate.

Molecular Properties

Compound Namenaphthalen-2-ylmethyl 11-pyridin-1-ium-1-ylundecanoate;bromide;hydrate
PubChem CID139185470
Molecular FormulaC27H36BrNO3
Molecular Weight502.49 g/mol
Exact Mass501.19
IUPAC Namenaphthalen-2-ylmethyl 11-pyridin-1-ium-1-ylundecanoate;bromide;hydrate
SMILESO.O=C(CCCCCCCCCC[n+]1ccccc1)OCc1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C27H34NO2.BrH.H2O/c29-27(30-23-24-17-18-25-14-9-10-15-26(25)22-24)16-8-5-3-1-2-4-6-11-19-28-20-12-7-13-21-28;;/h7,9-10,12-15,17-18,20-22H,1-6,8,11,16,19,23H2;1H;1H2/q+1;;/p-1
InChIKeyHHPPKWODYXJVHN-UHFFFAOYSA-M
XLogP2.56
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 52.56
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_1', 'substructure': 'N/A'}

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Related Compounds

1-O-(8-chlorooctyl) 5-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717152
5-O-(naphthalen-2-ylmethyl) 1-O-nonyl pentanedioate
CID 91707978
5-O-(2-methylpropyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717144
5-O-(3-fluorophenyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717214
naphthalen-2-ylmethyl 4-methylpentanoate
CID 135060928
1-O-(cyclohexylmethyl) 5-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717151
4-O-(2,2-dichloroethyl) 1-O-(naphthalen-2-ylmethyl) butanedioate
CID 91717334
naphthalen-2-ylmethyl propanoate;hydrochloride
CID 174398920
[4-[4-(11-pyridin-1-ium-1-ylundecanoyloxy)phenyl]phenyl] 11-pyridin-1-ium-1-ylundecanoate
CID 101174756
1-O-(naphthalen-2-ylmethyl) 4-O-pentan-3-yl butanedioate
CID 91717333
1-O-(naphthalen-2-ylmethyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate
CID 91717224
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-ylmethyl 11-pyridin-1-ium-1-ylundecanoate;bromide;hydrate?
The IUPAC name of naphthalen-2-ylmethyl 11-pyridin-1-ium-1-ylundecanoate;bromide;hydrate (CID 139185470) is naphthalen-2-ylmethyl 11-pyridin-1-ium-1-ylundecanoate;bromide;hydrate.
What is the SMILES notation for naphthalen-2-ylmethyl 11-pyridin-1-ium-1-ylundecanoate;bromide;hydrate?
The canonical SMILES for naphthalen-2-ylmethyl 11-pyridin-1-ium-1-ylundecanoate;bromide;hydrate is O.O=C(CCCCCCCCCC[n+]1ccccc1)OCc1ccc2ccccc2c1.[Br-].
What is the InChIKey of naphthalen-2-ylmethyl 11-pyridin-1-ium-1-ylundecanoate;bromide;hydrate?
The InChIKey is HHPPKWODYXJVHN-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H34NO2.BrH.H2O/c29-27(30-23-24-17-18-25-14-9-10-15-26(25)22-24)16-8-5-3-1-2-4-6-11-19-28-20-12-7-13-21-28;;/h7,9-10,12-15,17-18,20-22H,1-6,8,11,16,19,23H2;1H;1H2/q+1;;/p-1.
What are the key properties of naphthalen-2-ylmethyl 11-pyridin-1-ium-1-ylundecanoate;bromide;hydrate?
naphthalen-2-ylmethyl 11-pyridin-1-ium-1-ylundecanoate;bromide;hydrate has a molecular weight of 502.49 g/mol, XLogP of 2.56, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-ylmethyl 11-pyridin-1-ium-1-ylundecanoate;bromide;hydrate is sourced from PubChem (CID 139185470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).