1-[2-(4-methoxyphenyl)chromen-4-ylidene]piperidin-1-ium perchlorate

C21H22ClNO6 — CID 86247105

IUPAC1-[2-(4-methoxyphenyl)chromen-4-ylidene]piperidin-1-ium perchlorate
SMILESCOc1ccc(-c2cc(=[N+]3CCCCC3)c3ccccc3o2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H22NO2.ClHO4/c1-23-17-11-9-16(10-12-17)21-15-19(22-13-5-2-6-14-22)18-7-3-4-8-20(18)24-21;2-1(3,4)5/h3-4,7-12,15H,2,5-6,13-14H2,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyKGHGRIHUIRYENI-UHFFFAOYSA-M
MW419.86 g/mol
LogP-0.69
Rot. Bonds2

About 1-[2-(4-methoxyphenyl)chromen-4-ylidene]piperidin-1-ium perchlorate

1-[2-(4-methoxyphenyl)chromen-4-ylidene]piperidin-1-ium perchlorate (PubChem CID 86247105) has the molecular formula C21H22ClNO6 and a molecular weight of 419.86 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)chromen-4-ylidene]piperidin-1-ium perchlorate.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)chromen-4-ylidene]piperidin-1-ium perchlorate
PubChem CID86247105
Molecular FormulaC21H22ClNO6
Molecular Weight419.86 g/mol
Exact Mass419.11
IUPAC Name1-[2-(4-methoxyphenyl)chromen-4-ylidene]piperidin-1-ium perchlorate
SMILESCOc1ccc(-c2cc(=[N+]3CCCCC3)c3ccccc3o2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H22NO2.ClHO4/c1-23-17-11-9-16(10-12-17)21-15-19(22-13-5-2-6-14-22)18-7-3-4-8-20(18)24-21;2-1(3,4)5/h3-4,7-12,15H,2,5-6,13-14H2,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyKGHGRIHUIRYENI-UHFFFAOYSA-M
XLogP-0.69
TPSA117.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.86
LogP ≤ 5-0.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-(4-methoxyphenyl)chromen-4-ylidene]piperidin-1-ium perchlorate 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

2-(4-methoxyphenyl)-4-morpholin-4-ium-4-ylidenechromen-6-ol perchlorate
CID 20998297
1-[2-(3,4-dimethoxyphenyl)-6-methoxychromen-4-ylidene]-4-methylpiperidin-1-ium perchlorate
CID 20998984
2-(4-methoxyphenyl)-1-benzofuran
CID 10727834
2-[4-(4-methoxyphenyl)phenyl]-1-benzofuran
CID 141017099
2-(4-methoxyphenyl)-N-pyrrol-1-ylchromen-4-imine
CID 2325646
4-[2-(3,4-dimethoxyphenyl)-6-methylchromen-4-ylidene]morpholin-4-ium perchlorate
CID 20998221
2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)chromen-4-imine
CID 4677556
2-(6-methoxynaphthalen-2-yl)chromen-4-one
CID 132606136
2-(4-methoxyphenyl)-5-phenyl-1-benzofuran
CID 66549379
(3,4-dichlorophenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
CID 23411877
3-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-1-benzofuran
CID 71608239
4,9,14-tris(4-methoxyphenyl)-3,8,13-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene
CID 102345821

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)chromen-4-ylidene]piperidin-1-ium perchlorate?
The IUPAC name of 1-[2-(4-methoxyphenyl)chromen-4-ylidene]piperidin-1-ium perchlorate (CID 86247105) is 1-[2-(4-methoxyphenyl)chromen-4-ylidene]piperidin-1-ium perchlorate.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)chromen-4-ylidene]piperidin-1-ium perchlorate?
The canonical SMILES for 1-[2-(4-methoxyphenyl)chromen-4-ylidene]piperidin-1-ium perchlorate is COc1ccc(-c2cc(=[N+]3CCCCC3)c3ccccc3o2)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1-[2-(4-methoxyphenyl)chromen-4-ylidene]piperidin-1-ium perchlorate?
The InChIKey is KGHGRIHUIRYENI-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22NO2.ClHO4/c1-23-17-11-9-16(10-12-17)21-15-19(22-13-5-2-6-14-22)18-7-3-4-8-20(18)24-21;2-1(3,4)5/h3-4,7-12,15H,2,5-6,13-14H2,1H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1-[2-(4-methoxyphenyl)chromen-4-ylidene]piperidin-1-ium perchlorate?
1-[2-(4-methoxyphenyl)chromen-4-ylidene]piperidin-1-ium perchlorate has a molecular weight of 419.86 g/mol, XLogP of -0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)chromen-4-ylidene]piperidin-1-ium perchlorate is sourced from PubChem (CID 86247105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).