Otilonium

C29H43N2O4+ — CID 72093

IUPACdiethyl-methyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium
SMILESCCCCCCCCOC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)OCC[N+](C)(CC)CC
InChIInChI=1S/C29H42N2O4/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3/p+1
InChIKeyNQHNLNLJPDMBFN-UHFFFAOYSA-O
MW483.70 g/mol
LogP6.80
Rot. Bonds17

About Otilonium

Otilonium (PubChem CID 72093) has the molecular formula C29H43N2O4+ and a molecular weight of 483.70 g/mol. Its IUPAC name is diethyl-methyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium.

Molecular Properties

Compound NameOtilonium
PubChem CID72093
Molecular FormulaC29H43N2O4+
Molecular Weight483.70 g/mol
Exact Mass483.32
IUPAC Namediethyl-methyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium
SMILESCCCCCCCCOC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)OCC[N+](C)(CC)CC
InChIInChI=1S/C29H42N2O4/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3/p+1
InChIKeyNQHNLNLJPDMBFN-UHFFFAOYSA-O
XLogP6.80
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms35
Complexity599

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.70
LogP ≤ 56.80
H-Bond Donors ≤ 51
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

Propoxycaine
CID 6843
Otilonium Bromide
CID 72092
Ethopabate
CID 6034
Propoxycaine Hydrochloride
CID 11078
N-(4-(7-diethylamino-4-methylcoumarin-3-yl)phenyl)maleimide
CID 122042
Methyl 4-(acetylamino)-2-methoxybenzoate
CID 77720
Ncgc607
CID 46943210
N-[4-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl]acetamide
CID 666402
Eterilate
CID 44258
Ambucaine
CID 8387
Salverine
CID 65585
3-methylbutyl 4-{[(2E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino}benzoate
CID 1182652

Frequently Asked Questions

What is the IUPAC name of Otilonium?
The IUPAC name of Otilonium (CID 72093) is diethyl-methyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium.
What is the SMILES notation for Otilonium?
The canonical SMILES for Otilonium is CCCCCCCCOC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)OCC[N+](C)(CC)CC.
What is the InChIKey of Otilonium?
The InChIKey is NQHNLNLJPDMBFN-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H42N2O4/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3/p+1.
What are the key properties of Otilonium?
Otilonium has a molecular weight of 483.70 g/mol, XLogP of 6.80, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Otilonium is sourced from PubChem (CID 72093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).