benzyl(trimethyl)azanium;8-[(5-chloro-2-hydroxybenzoyl)amino]octanoate

C25H35ClN2O4 — CID 169085802

IUPACbenzyl(trimethyl)azanium;8-[(5-chloro-2-hydroxybenzoyl)amino]octanoate
SMILESC[N+](C)(C)Cc1ccccc1.O=C([O-])CCCCCCCNC(=O)c1cc(Cl)ccc1O
InChIInChI=1S/C15H20ClNO4.C10H16N/c16-11-7-8-13(18)12(10-11)15(21)17-9-5-3-1-2-4-6-14(19)20;1-11(2,3)9-10-7-5-4-6-8-10/h7-8,10,18H,1-6,9H2,(H,17,21)(H,19,20);4-8H,9H2,1-3H3/q;+1/p-1
InChIKeyOHDDRDZMIOTAJK-UHFFFAOYSA-M
MW463.02 g/mol
LogP3.76
Rot. Bonds11

About benzyl(trimethyl)azanium;8-[(5-chloro-2-hydroxybenzoyl)amino]octanoate

benzyl(trimethyl)azanium;8-[(5-chloro-2-hydroxybenzoyl)amino]octanoate (PubChem CID 169085802) has the molecular formula C25H35ClN2O4 and a molecular weight of 463.02 g/mol. Its IUPAC name is benzyl(trimethyl)azanium;8-[(5-chloro-2-hydroxybenzoyl)amino]octanoate.

Molecular Properties

Compound Namebenzyl(trimethyl)azanium;8-[(5-chloro-2-hydroxybenzoyl)amino]octanoate
PubChem CID169085802
Molecular FormulaC25H35ClN2O4
Molecular Weight463.02 g/mol
Exact Mass462.23
IUPAC Namebenzyl(trimethyl)azanium;8-[(5-chloro-2-hydroxybenzoyl)amino]octanoate
SMILESC[N+](C)(C)Cc1ccccc1.O=C([O-])CCCCCCCNC(=O)c1cc(Cl)ccc1O
InChIInChI=1S/C15H20ClNO4.C10H16N/c16-11-7-8-13(18)12(10-11)15(21)17-9-5-3-1-2-4-6-14(19)20;1-11(2,3)9-10-7-5-4-6-8-10/h7-8,10,18H,1-6,9H2,(H,17,21)(H,19,20);4-8H,9H2,1-3H3/q;+1/p-1
InChIKeyOHDDRDZMIOTAJK-UHFFFAOYSA-M
XLogP3.76
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.02
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

10-[(2-hydroxybenzoyl)amino]decanoate
CID 145137506
azanium 8-[(2-hydroxybenzoyl)amino]octanoate
CID 171364107
8-[(5-chloro-2-hydroxybenzoyl)amino]octanoic acid;2-(dimethylamino)acetic acid
CID 175912577
N-(3-bromopropyl)-5-chloro-2-hydroxybenzamide
CID 114307431
8-[(5-chloro-2-hydroxybenzoyl)amino]octanoic acid;1-methylpiperazine
CID 175439184
4-[(2-chlorobenzoyl)amino]butanoate
CID 7024884
5-chloro-N-[3-(ethylamino)propyl]-2-hydroxybenzamide
CID 43601629
ethyl 4-[(5-chloro-2-hydroxybenzoyl)amino]butanoate
CID 60520407
5-chloro-2-hydroxy-N-[2-(4-phenylphenyl)ethyl]benzamide
CID 90932345
sodium 4-[4-[(5-chloro-2-hydroxybenzoyl)amino]phenyl]butanoate
CID 25217040
benzyl(trimethyl)azanium;propanoate
CID 87903949
2,5-dichloro-N-[2-[(2-hydroxybenzoyl)amino]ethyl]benzamide
CID 108540057

Frequently Asked Questions

What is the IUPAC name of benzyl(trimethyl)azanium;8-[(5-chloro-2-hydroxybenzoyl)amino]octanoate?
The IUPAC name of benzyl(trimethyl)azanium;8-[(5-chloro-2-hydroxybenzoyl)amino]octanoate (CID 169085802) is benzyl(trimethyl)azanium;8-[(5-chloro-2-hydroxybenzoyl)amino]octanoate.
What is the SMILES notation for benzyl(trimethyl)azanium;8-[(5-chloro-2-hydroxybenzoyl)amino]octanoate?
The canonical SMILES for benzyl(trimethyl)azanium;8-[(5-chloro-2-hydroxybenzoyl)amino]octanoate is C[N+](C)(C)Cc1ccccc1.O=C([O-])CCCCCCCNC(=O)c1cc(Cl)ccc1O.
What is the InChIKey of benzyl(trimethyl)azanium;8-[(5-chloro-2-hydroxybenzoyl)amino]octanoate?
The InChIKey is OHDDRDZMIOTAJK-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20ClNO4.C10H16N/c16-11-7-8-13(18)12(10-11)15(21)17-9-5-3-1-2-4-6-14(19)20;1-11(2,3)9-10-7-5-4-6-8-10/h7-8,10,18H,1-6,9H2,(H,17,21)(H,19,20);4-8H,9H2,1-3H3/q;+1/p-1.
What are the key properties of benzyl(trimethyl)azanium;8-[(5-chloro-2-hydroxybenzoyl)amino]octanoate?
benzyl(trimethyl)azanium;8-[(5-chloro-2-hydroxybenzoyl)amino]octanoate has a molecular weight of 463.02 g/mol, XLogP of 3.76, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(trimethyl)azanium;8-[(5-chloro-2-hydroxybenzoyl)amino]octanoate is sourced from PubChem (CID 169085802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).