CID 177430776

C21H21NO3+ — CID 177430776

IUPAC—
SMILESCOc1ccc([N+](c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H21NO3/c1-23-19-10-4-16(5-11-19)22(17-6-12-20(24-2)13-7-17)18-8-14-21(25-3)15-9-18/h4-15H,1-3H3/q+1
InChIKeySBHYCVQJVKEERC-UHFFFAOYSA-N
MW335.40 g/mol
LogP5.15
Rot. Bonds6

About CID 177430776

CID 177430776 (PubChem CID 177430776) has the molecular formula C21H21NO3+ and a molecular weight of 335.40 g/mol.

Molecular Properties

Compound NameCID 177430776
PubChem CID177430776
Molecular FormulaC21H21NO3+
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name—
SMILESCOc1ccc([N+](c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H21NO3/c1-23-19-10-4-16(5-11-19)22(17-6-12-20(24-2)13-7-17)18-8-14-21(25-3)15-9-18/h4-15H,1-3H3/q+1
InChIKeySBHYCVQJVKEERC-UHFFFAOYSA-N
XLogP5.15
TPSA33.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.40
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 177430776 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 16732361
CID 16732361
(4-methoxyphenyl)-methyl-oxoazanium
CID 143688246
1,4-dimethoxybenzene;molecular nitrogen;hydrochloride
CID 173452430
(Z)-hydroxyimino-(4-methoxyphenyl)-oxidoazanium
CID 135433724
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
1-methoxy-4-[(4-methoxyphenyl)ditellanyl]benzene
CID 2724786
sodium hydroxyimino-(4-methoxyphenyl)-oxidoazanium
CID 136668916
1-(113C)methoxy-4-methylbenzene
CID 166176950
bis(1-methoxy-4-[(4-methoxyphenyl)diselanyl]benzene);hydrate
CID 175536149
4-methoxy(13C)benzonitrile
CID 175991125
CID 12607295
CID 12607295
(4-methoxyphenyl)silane
CID 100998160

Frequently Asked Questions

What is the IUPAC name of CID 177430776?
The IUPAC name of CID 177430776 (CID 177430776) is not available.
What is the SMILES notation for CID 177430776?
The canonical SMILES for CID 177430776 is COc1ccc([N+](c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of CID 177430776?
The InChIKey is SBHYCVQJVKEERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-23-19-10-4-16(5-11-19)22(17-6-12-20(24-2)13-7-17)18-8-14-21(25-3)15-9-18/h4-15H,1-3H3/q+1.
What are the key properties of CID 177430776?
CID 177430776 has a molecular weight of 335.40 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177430776 is sourced from PubChem (CID 177430776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).