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

C22H26Cl2N2O7 — CID 20998909

IUPAC[6-chloro-2-(3,4-dimethoxyphenyl)chromen-4-ylidene]-[3-(dimethylamino)propyl]azanium perchlorate
SMILESCOc1ccc(-c2c/c(=[NH+]\CCCN(C)C)c3cc(Cl)ccc3o2)cc1OC.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C22H25ClN2O3.ClHO4/c1-25(2)11-5-10-24-18-14-21(28-19-9-7-16(23)13-17(18)19)15-6-8-20(26-3)22(12-15)27-4;2-1(3,4)5/h6-9,12-14H,5,10-11H2,1-4H3;(H,2,3,4,5)/b24-18+;
InChIKeyCHMCZJCCLZLBCM-NDUABGMUSA-N
MW501.36 g/mol
LogP-2.05
Rot. Bonds7

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

[6-chloro-2-(3,4-dimethoxyphenyl)chromen-4-ylidene]-[3-(dimethylamino)propyl]azanium perchlorate (PubChem CID 20998909) has the molecular formula C22H26Cl2N2O7 and a molecular weight of 501.36 g/mol. Its IUPAC name is [6-chloro-2-(3,4-dimethoxyphenyl)chromen-4-ylidene]-[3-(dimethylamino)propyl]azanium perchlorate.

Molecular Properties

Compound Name[6-chloro-2-(3,4-dimethoxyphenyl)chromen-4-ylidene]-[3-(dimethylamino)propyl]azanium perchlorate
PubChem CID20998909
Molecular FormulaC22H26Cl2N2O7
Molecular Weight501.36 g/mol
Exact Mass500.11
IUPAC Name[6-chloro-2-(3,4-dimethoxyphenyl)chromen-4-ylidene]-[3-(dimethylamino)propyl]azanium perchlorate
SMILESCOc1ccc(-c2c/c(=[NH+]\CCCN(C)C)c3cc(Cl)ccc3o2)cc1OC.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C22H25ClN2O3.ClHO4/c1-25(2)11-5-10-24-18-14-21(28-19-9-7-16(23)13-17(18)19)15-6-8-20(26-3)22(12-15)27-4;2-1(3,4)5/h6-9,12-14H,5,10-11H2,1-4H3;(H,2,3,4,5)/b24-18+;
InChIKeyCHMCZJCCLZLBCM-NDUABGMUSA-N
XLogP-2.05
TPSA141.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.36
LogP ≤ 5-2.05
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-methoxypropyl)azanium perchlorate
CID 20998908
[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
(3-chloro-4-methoxyphenyl)-[2-(3,4-dimethoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
CID 23411989
1-[2-(3,4-dimethoxyphenyl)-6-methoxychromen-4-ylidene]-4-methylpiperidin-1-ium perchlorate
CID 20998984

Frequently Asked Questions

What is the IUPAC name of [6-chloro-2-(3,4-dimethoxyphenyl)chromen-4-ylidene]-[3-(dimethylamino)propyl]azanium perchlorate?
The IUPAC name of [6-chloro-2-(3,4-dimethoxyphenyl)chromen-4-ylidene]-[3-(dimethylamino)propyl]azanium perchlorate (CID 20998909) is [6-chloro-2-(3,4-dimethoxyphenyl)chromen-4-ylidene]-[3-(dimethylamino)propyl]azanium perchlorate.
What is the SMILES notation for [6-chloro-2-(3,4-dimethoxyphenyl)chromen-4-ylidene]-[3-(dimethylamino)propyl]azanium perchlorate?
The canonical SMILES for [6-chloro-2-(3,4-dimethoxyphenyl)chromen-4-ylidene]-[3-(dimethylamino)propyl]azanium perchlorate is COc1ccc(-c2c/c(=[NH+]\CCCN(C)C)c3cc(Cl)ccc3o2)cc1OC.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [6-chloro-2-(3,4-dimethoxyphenyl)chromen-4-ylidene]-[3-(dimethylamino)propyl]azanium perchlorate?
The InChIKey is CHMCZJCCLZLBCM-NDUABGMUSA-N. The full InChI is InChI=1S/C22H25ClN2O3.ClHO4/c1-25(2)11-5-10-24-18-14-21(28-19-9-7-16(23)13-17(18)19)15-6-8-20(26-3)22(12-15)27-4;2-1(3,4)5/h6-9,12-14H,5,10-11H2,1-4H3;(H,2,3,4,5)/b24-18+;.
What are the key properties of [6-chloro-2-(3,4-dimethoxyphenyl)chromen-4-ylidene]-[3-(dimethylamino)propyl]azanium perchlorate?
[6-chloro-2-(3,4-dimethoxyphenyl)chromen-4-ylidene]-[3-(dimethylamino)propyl]azanium perchlorate has a molecular weight of 501.36 g/mol, XLogP of -2.05, 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-(dimethylamino)propyl]azanium perchlorate is sourced from PubChem (CID 20998909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).