[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium perchlorate

C23H21ClN2O5 — CID 20998139

IUPAC[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium perchlorate
SMILESCc1ccc(-c2c/c(=[NH+]\Cc3cccnc3)c3cc(C)ccc3o2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H20N2O.ClHO4/c1-16-5-8-19(9-6-16)23-13-21(25-15-18-4-3-11-24-14-18)20-12-17(2)7-10-22(20)26-23;2-1(3,4)5/h3-14H,15H2,1-2H3;(H,2,3,4,5)/b25-21+;
InChIKeyGFLIGQPRDZGRTF-JMFMGIQESA-N
MW440.88 g/mol
LogP-1.46
Rot. Bonds3

About [6-methyl-2-(4-methylphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium perchlorate

[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium perchlorate (PubChem CID 20998139) has the molecular formula C23H21ClN2O5 and a molecular weight of 440.88 g/mol. Its IUPAC name is [6-methyl-2-(4-methylphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium perchlorate.

Molecular Properties

Compound Name[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium perchlorate
PubChem CID20998139
Molecular FormulaC23H21ClN2O5
Molecular Weight440.88 g/mol
Exact Mass440.11
IUPAC Name[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium perchlorate
SMILESCc1ccc(-c2c/c(=[NH+]\Cc3cccnc3)c3cc(C)ccc3o2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H20N2O.ClHO4/c1-16-5-8-19(9-6-16)23-13-21(25-15-18-4-3-11-24-14-18)20-12-17(2)7-10-22(20)26-23;2-1(3,4)5/h3-14H,15H2,1-2H3;(H,2,3,4,5)/b25-21+;
InChIKeyGFLIGQPRDZGRTF-JMFMGIQESA-N
XLogP-1.46
TPSA132.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.88
LogP ≤ 5-1.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,4-dimethoxyphenyl)-6-methylchromen-4-ylidene]-(pyridin-3-ylmethyl)azanium perchlorate
CID 20998201
[6-hydroxy-2-(4-methoxyphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium perchlorate
CID 20998275
[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium
CID 1193926
[2-(4-chlorophenyl)-6-methylchromen-4-ylidene]-(furan-2-ylmethyl)azanium perchlorate
CID 20998172
[2-(4-methoxyphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium tetrafluoroborate
CID 23411909
[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]-(2-phenylethyl)azanium
CID 1181688
benzyl-[2-(2-chlorophenyl)-6-methoxychromen-4-ylidene]azanium perchlorate
CID 20999004
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-(3,4-dimethoxyphenyl)-6-methylchromen-4-ylidene]-(oxolan-2-ylmethyl)azanium perchlorate
CID 20998205
(2,3-dimethylphenyl)-[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]azanium
CID 3557993
1-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]pyrrolidin-1-ium perchlorate
CID 20998154
(E)-[2-(4-chlorophenyl)-6-methylchromen-4-ylidene]-[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]azanium perchlorate
CID 20998188

Frequently Asked Questions

What is the IUPAC name of [6-methyl-2-(4-methylphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium perchlorate?
The IUPAC name of [6-methyl-2-(4-methylphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium perchlorate (CID 20998139) is [6-methyl-2-(4-methylphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium perchlorate.
What is the SMILES notation for [6-methyl-2-(4-methylphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium perchlorate?
The canonical SMILES for [6-methyl-2-(4-methylphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium perchlorate is Cc1ccc(-c2c/c(=[NH+]\Cc3cccnc3)c3cc(C)ccc3o2)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [6-methyl-2-(4-methylphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium perchlorate?
The InChIKey is GFLIGQPRDZGRTF-JMFMGIQESA-N. The full InChI is InChI=1S/C23H20N2O.ClHO4/c1-16-5-8-19(9-6-16)23-13-21(25-15-18-4-3-11-24-14-18)20-12-17(2)7-10-22(20)26-23;2-1(3,4)5/h3-14H,15H2,1-2H3;(H,2,3,4,5)/b25-21+;.
What are the key properties of [6-methyl-2-(4-methylphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium perchlorate?
[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium perchlorate has a molecular weight of 440.88 g/mol, XLogP of -1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-2-(4-methylphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium perchlorate is sourced from PubChem (CID 20998139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).