4-[2-(acridin-10-ium-9-ylamino)ethyl]benzene-1,2-diol chloride

C21H19ClN2O2 — CID 53464134

IUPAC4-[2-(acridin-10-ium-9-ylamino)ethyl]benzene-1,2-diol chloride
SMILESOc1ccc(CCNc2c3ccccc3[nH+]c3ccccc23)cc1O.[Cl-]
InChIInChI=1S/C21H18N2O2.ClH/c24-19-10-9-14(13-20(19)25)11-12-22-21-15-5-1-3-7-17(15)23-18-8-4-2-6-16(18)21;/h1-10,13,24-25H,11-12H2,(H,22,23);1H
InChIKeyMDVWCFHFBAZYEF-UHFFFAOYSA-N
MW366.85 g/mol
LogP0.88
Rot. Bonds4

About 4-[2-(acridin-10-ium-9-ylamino)ethyl]benzene-1,2-diol chloride

4-[2-(acridin-10-ium-9-ylamino)ethyl]benzene-1,2-diol chloride (PubChem CID 53464134) has the molecular formula C21H19ClN2O2 and a molecular weight of 366.85 g/mol. Its IUPAC name is 4-[2-(acridin-10-ium-9-ylamino)ethyl]benzene-1,2-diol chloride.

Molecular Properties

Compound Name4-[2-(acridin-10-ium-9-ylamino)ethyl]benzene-1,2-diol chloride
PubChem CID53464134
Molecular FormulaC21H19ClN2O2
Molecular Weight366.85 g/mol
Exact Mass366.11
IUPAC Name4-[2-(acridin-10-ium-9-ylamino)ethyl]benzene-1,2-diol chloride
SMILESOc1ccc(CCNc2c3ccccc3[nH+]c3ccccc23)cc1O.[Cl-]
InChIInChI=1S/C21H18N2O2.ClH/c24-19-10-9-14(13-20(19)25)11-12-22-21-15-5-1-3-7-17(15)23-18-8-4-2-6-16(18)21;/h1-10,13,24-25H,11-12H2,(H,22,23);1H
InChIKeyMDVWCFHFBAZYEF-UHFFFAOYSA-N
XLogP0.88
TPSA66.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol;hydrate
CID 70111216
4-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]benzene-1,2-diol
CID 3027257
4-[2-(chloroamino)ethyl]benzene-1,2-diol;hydrate
CID 142760591
N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 4142764
4-(4-phenylbutyl)benzene-1,2-diol
CID 15135539
1-[2-(3,4-dihydroxyphenyl)ethyl]-3-phenylthiourea
CID 3561930
N-[2-(3,4-dihydroxyphenyl)ethyl]benzenesulfonamide
CID 90129375
4-[2-[(3-amino-4-pyridinyl)amino]ethyl]benzene-1,2-diol;dihydrobromide
CID 3031525
4-(10-phenyldecyl)benzene-1,2-diol
CID 14057488
4-[4-(tert-butylamino)butyl]benzene-1,2-diol;hydrobromide
CID 71379239
4-[2-[(3-hydroxy-3-phenylpropyl)amino]ethyl]benzene-1,2-diol
CID 23326154
4,6-bis[2-(3,4-dihydroxyphenyl)ethyl]benzene-1,3-diol
CID 172870403

Frequently Asked Questions

What is the IUPAC name of 4-[2-(acridin-10-ium-9-ylamino)ethyl]benzene-1,2-diol chloride?
The IUPAC name of 4-[2-(acridin-10-ium-9-ylamino)ethyl]benzene-1,2-diol chloride (CID 53464134) is 4-[2-(acridin-10-ium-9-ylamino)ethyl]benzene-1,2-diol chloride.
What is the SMILES notation for 4-[2-(acridin-10-ium-9-ylamino)ethyl]benzene-1,2-diol chloride?
The canonical SMILES for 4-[2-(acridin-10-ium-9-ylamino)ethyl]benzene-1,2-diol chloride is Oc1ccc(CCNc2c3ccccc3[nH+]c3ccccc23)cc1O.[Cl-].
What is the InChIKey of 4-[2-(acridin-10-ium-9-ylamino)ethyl]benzene-1,2-diol chloride?
The InChIKey is MDVWCFHFBAZYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2.ClH/c24-19-10-9-14(13-20(19)25)11-12-22-21-15-5-1-3-7-17(15)23-18-8-4-2-6-16(18)21;/h1-10,13,24-25H,11-12H2,(H,22,23);1H.
What are the key properties of 4-[2-(acridin-10-ium-9-ylamino)ethyl]benzene-1,2-diol chloride?
4-[2-(acridin-10-ium-9-ylamino)ethyl]benzene-1,2-diol chloride has a molecular weight of 366.85 g/mol, XLogP of 0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(acridin-10-ium-9-ylamino)ethyl]benzene-1,2-diol chloride is sourced from PubChem (CID 53464134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).