1-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]pyrrolidin-1-ium perchlorate

C21H22ClNO5 — CID 20998154

IUPAC1-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]pyrrolidin-1-ium perchlorate
SMILESCc1ccc(-c2cc(=[N+]3CCCC3)c3cc(C)ccc3o2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H22NO.ClHO4/c1-15-5-8-17(9-6-15)21-14-19(22-11-3-4-12-22)18-13-16(2)7-10-20(18)23-21;2-1(3,4)5/h5-10,13-14H,3-4,11-12H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyNWVRNDSFOYOOBI-UHFFFAOYSA-M
MW403.86 g/mol
LogP-0.47
Rot. Bonds1

About 1-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]pyrrolidin-1-ium perchlorate

1-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]pyrrolidin-1-ium perchlorate (PubChem CID 20998154) has the molecular formula C21H22ClNO5 and a molecular weight of 403.86 g/mol. Its IUPAC name is 1-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]pyrrolidin-1-ium perchlorate.

Molecular Properties

Compound Name1-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]pyrrolidin-1-ium perchlorate
PubChem CID20998154
Molecular FormulaC21H22ClNO5
Molecular Weight403.86 g/mol
Exact Mass403.12
IUPAC Name1-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]pyrrolidin-1-ium perchlorate
SMILESCc1ccc(-c2cc(=[N+]3CCCC3)c3cc(C)ccc3o2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H22NO.ClHO4/c1-15-5-8-17(9-6-15)21-14-19(22-11-3-4-12-22)18-13-16(2)7-10-20(18)23-21;2-1(3,4)5/h5-10,13-14H,3-4,11-12H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyNWVRNDSFOYOOBI-UHFFFAOYSA-M
XLogP-0.47
TPSA108.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 5-0.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3,4-dimethoxyphenyl)-6-methylchromen-4-ylidene]morpholin-4-ium perchlorate
CID 20998221
1-[2-(4-methoxyphenyl)chromen-4-ylidene]piperidin-1-ium perchlorate
CID 86247105
7,19-bis(4-methylphenyl)-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 58410888
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
6-methyl-2-(4-methylphenyl)-N-pyridin-1-ium-3-ylchromen-4-imine perchlorate
CID 135667271
2-(4-aminophenyl)-6-methylchromen-4-one
CID 10999496
6-methyl-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)chromen-4-imine
CID 5146613
[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium perchlorate
CID 20998139
[2-(4-chlorophenyl)-6-methylchromen-4-ylidene]-(furan-2-ylmethyl)azanium perchlorate
CID 20998172
[2-(3,4-dimethoxyphenyl)-6-methylchromen-4-ylidene]-(oxolan-2-ylmethyl)azanium perchlorate
CID 20998205
2-methyl-8-(7-methyldibenzofuran-2-yl)dibenzofuran
CID 59359477

Frequently Asked Questions

What is the IUPAC name of 1-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]pyrrolidin-1-ium perchlorate?
The IUPAC name of 1-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]pyrrolidin-1-ium perchlorate (CID 20998154) is 1-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]pyrrolidin-1-ium perchlorate.
What is the SMILES notation for 1-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]pyrrolidin-1-ium perchlorate?
The canonical SMILES for 1-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]pyrrolidin-1-ium perchlorate is Cc1ccc(-c2cc(=[N+]3CCCC3)c3cc(C)ccc3o2)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]pyrrolidin-1-ium perchlorate?
The InChIKey is NWVRNDSFOYOOBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22NO.ClHO4/c1-15-5-8-17(9-6-15)21-14-19(22-11-3-4-12-22)18-13-16(2)7-10-20(18)23-21;2-1(3,4)5/h5-10,13-14H,3-4,11-12H2,1-2H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]pyrrolidin-1-ium perchlorate?
1-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]pyrrolidin-1-ium perchlorate has a molecular weight of 403.86 g/mol, XLogP of -0.47, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]pyrrolidin-1-ium perchlorate is sourced from PubChem (CID 20998154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).