CID 16732361

C21H19NO4+ — CID 16732361

IUPAC—
SMILESCOc1ccc([N+](c2ccc(OC)cc2)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H19NO4/c1-25-19-11-7-17(8-12-19)22(18-9-13-20(26-2)14-10-18)16-5-3-15(4-6-16)21(23)24/h3-14H,1-2H3,(H,23,24)/q+1
InChIKeyNAJGPADUDPWKGU-UHFFFAOYSA-N
MW349.39 g/mol
LogP4.84
Rot. Bonds6

About CID 16732361

CID 16732361 (PubChem CID 16732361) has the molecular formula C21H19NO4+ and a molecular weight of 349.39 g/mol.

Molecular Properties

Compound NameCID 16732361
PubChem CID16732361
Molecular FormulaC21H19NO4+
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name—
SMILESCOc1ccc([N+](c2ccc(OC)cc2)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H19NO4/c1-25-19-11-7-17(8-12-19)22(18-9-13-20(26-2)14-10-18)16-5-3-15(4-6-16)21(23)24/h3-14H,1-2H3,(H,23,24)/q+1
InChIKeyNAJGPADUDPWKGU-UHFFFAOYSA-N
XLogP4.84
TPSA61.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 22421309
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4-methoxybenzoic acid;pyridine
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4-[3-(4-methoxyphenyl)propyl]benzoic acid
CID 102282707
ethenyl acetate;4-methoxybenzoic acid
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ethyl acetate;4-methoxybenzoic acid
CID 158342660
(2S,3S)-2,3-dihydroxy-2,3-bis(4-methoxybenzoyl)butanedioic acid
CID 66875563

Frequently Asked Questions

What is the IUPAC name of CID 16732361?
The IUPAC name of CID 16732361 (CID 16732361) is not available.
What is the SMILES notation for CID 16732361?
The canonical SMILES for CID 16732361 is COc1ccc([N+](c2ccc(OC)cc2)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of CID 16732361?
The InChIKey is NAJGPADUDPWKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-25-19-11-7-17(8-12-19)22(18-9-13-20(26-2)14-10-18)16-5-3-15(4-6-16)21(23)24/h3-14H,1-2H3,(H,23,24)/q+1.
What are the key properties of CID 16732361?
CID 16732361 has a molecular weight of 349.39 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 16732361 is sourced from PubChem (CID 16732361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).