[6-chloro-2-(3,4-dimethoxyphenyl)chromen-4-ylidene]-(3-methoxypropyl)azanium perchlorate

C21H23Cl2NO8 — CID 20998908

IUPAC[6-chloro-2-(3,4-dimethoxyphenyl)chromen-4-ylidene]-(3-methoxypropyl)azanium perchlorate
SMILESCOCCC/[NH+]=c1\cc(-c2ccc(OC)c(OC)c2)oc2ccc(Cl)cc12.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H22ClNO4.ClHO4/c1-24-10-4-9-23-17-13-20(27-18-8-6-15(22)12-16(17)18)14-5-7-19(25-2)21(11-14)26-3;2-1(3,4)5/h5-8,11-13H,4,9-10H2,1-3H3;(H,2,3,4,5)/b23-17+;
InChIKeyOHZFHHNNVVUAQB-YFZNFVDXSA-N
MW488.32 g/mol
LogP-1.97
Rot. Bonds7

About [6-chloro-2-(3,4-dimethoxyphenyl)chromen-4-ylidene]-(3-methoxypropyl)azanium perchlorate

[6-chloro-2-(3,4-dimethoxyphenyl)chromen-4-ylidene]-(3-methoxypropyl)azanium perchlorate (PubChem CID 20998908) has the molecular formula C21H23Cl2NO8 and a molecular weight of 488.32 g/mol. Its IUPAC name is [6-chloro-2-(3,4-dimethoxyphenyl)chromen-4-ylidene]-(3-methoxypropyl)azanium perchlorate.

Molecular Properties

Compound Name[6-chloro-2-(3,4-dimethoxyphenyl)chromen-4-ylidene]-(3-methoxypropyl)azanium perchlorate
PubChem CID20998908
Molecular FormulaC21H23Cl2NO8
Molecular Weight488.32 g/mol
Exact Mass487.08
IUPAC Name[6-chloro-2-(3,4-dimethoxyphenyl)chromen-4-ylidene]-(3-methoxypropyl)azanium perchlorate
SMILESCOCCC/[NH+]=c1\cc(-c2ccc(OC)c(OC)c2)oc2ccc(Cl)cc12.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H22ClNO4.ClHO4/c1-24-10-4-9-23-17-13-20(27-18-8-6-15(22)12-16(17)18)14-5-7-19(25-2)21(11-14)26-3;2-1(3,4)5/h5-8,11-13H,4,9-10H2,1-3H3;(H,2,3,4,5)/b23-17+;
InChIKeyOHZFHHNNVVUAQB-YFZNFVDXSA-N
XLogP-1.97
TPSA147.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.32
LogP ≤ 5-1.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[6-chloro-2-(3,4-dimethoxyphenyl)chromen-4-ylidene]-[3-(dimethylamino)propyl]azanium perchlorate
CID 20998909
[2-(3,4-dimethoxyphenyl)-6-methoxychromen-4-ylidene]-propylazanium perchlorate
CID 20998974
[2-(3,4-dimethoxyphenyl)-6-methoxychromen-4-ylidene]-(2-phenylethyl)azanium perchlorate
CID 20998969
(NZ)-N-[6-chloro-2-(3,4-dimethoxyphenyl)chromen-4-ylidene]hydroxylamine
CID 7730706
[2-(3,4-dimethoxyphenyl)-6-methylchromen-4-ylidene]-(oxolan-2-ylmethyl)azanium perchlorate
CID 20998205
[2-(3,4-dimethoxyphenyl)-6-methylchromen-4-ylidene]-(pyridin-3-ylmethyl)azanium perchlorate
CID 20998201
6-chloro-2-(4-methoxy-3-prop-2-enoxyphenyl)chromen-4-one
CID 139217452
butyl-[2-(2-methoxyphenyl)chromen-4-ylidene]azanium perchlorate
CID 88787029
(3-chloro-4-methoxyphenyl)-(6-chloro-2-phenylchromen-4-ylidene)azanium
CID 4088155
4-[2-(3,4-dimethoxyphenyl)-6-methylchromen-4-ylidene]morpholin-4-ium perchlorate
CID 20998221
1-[2-(3,4-dimethoxyphenyl)-6-methoxychromen-4-ylidene]-4-methylpiperidin-1-ium perchlorate
CID 20998984
(3-chloro-4-methoxyphenyl)-[2-(3,4-dimethoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
CID 23411989

Frequently Asked Questions

What is the IUPAC name of [6-chloro-2-(3,4-dimethoxyphenyl)chromen-4-ylidene]-(3-methoxypropyl)azanium perchlorate?
The IUPAC name of [6-chloro-2-(3,4-dimethoxyphenyl)chromen-4-ylidene]-(3-methoxypropyl)azanium perchlorate (CID 20998908) is [6-chloro-2-(3,4-dimethoxyphenyl)chromen-4-ylidene]-(3-methoxypropyl)azanium perchlorate.
What is the SMILES notation for [6-chloro-2-(3,4-dimethoxyphenyl)chromen-4-ylidene]-(3-methoxypropyl)azanium perchlorate?
The canonical SMILES for [6-chloro-2-(3,4-dimethoxyphenyl)chromen-4-ylidene]-(3-methoxypropyl)azanium perchlorate is COCCC/[NH+]=c1\cc(-c2ccc(OC)c(OC)c2)oc2ccc(Cl)cc12.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [6-chloro-2-(3,4-dimethoxyphenyl)chromen-4-ylidene]-(3-methoxypropyl)azanium perchlorate?
The InChIKey is OHZFHHNNVVUAQB-YFZNFVDXSA-N. The full InChI is InChI=1S/C21H22ClNO4.ClHO4/c1-24-10-4-9-23-17-13-20(27-18-8-6-15(22)12-16(17)18)14-5-7-19(25-2)21(11-14)26-3;2-1(3,4)5/h5-8,11-13H,4,9-10H2,1-3H3;(H,2,3,4,5)/b23-17+;.
What are the key properties of [6-chloro-2-(3,4-dimethoxyphenyl)chromen-4-ylidene]-(3-methoxypropyl)azanium perchlorate?
[6-chloro-2-(3,4-dimethoxyphenyl)chromen-4-ylidene]-(3-methoxypropyl)azanium perchlorate has a molecular weight of 488.32 g/mol, XLogP of -1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-2-(3,4-dimethoxyphenyl)chromen-4-ylidene]-(3-methoxypropyl)azanium perchlorate is sourced from PubChem (CID 20998908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).