3,6-Diamino-10-methylacridinium Chloride

C14H14ClN3 — CID 6842

IUPAC10-methylacridin-10-ium-3,6-diamine chloride
SMILESC[N+]1=C2C=C(C=CC2=CC3=C1C=C(C=C3)N)N.[Cl-]
InChIInChI=1S/C14H13N3.ClH/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17;/h2-8H,1H3,(H3,15,16);1H
InChIKeyKKAJSJJFBSOMGS-UHFFFAOYSA-N
MW259.73 g/mol
LogP—
Rot. Bonds

About 3,6-Diamino-10-methylacridinium Chloride

3,6-Diamino-10-methylacridinium Chloride (PubChem CID 6842) has the molecular formula C14H14ClN3 and a molecular weight of 259.73 g/mol. Its IUPAC name is 10-methylacridin-10-ium-3,6-diamine chloride.

Molecular Properties

Compound Name3,6-Diamino-10-methylacridinium Chloride
PubChem CID6842
Molecular FormulaC14H14ClN3
Molecular Weight259.73 g/mol
Exact Mass259.09
IUPAC Name10-methylacridin-10-ium-3,6-diamine chloride
SMILESC[N+]1=C2C=C(C=CC2=CC3=C1C=C(C=C3)N)N.[Cl-]
InChIInChI=1S/C14H13N3.ClH/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17;/h2-8H,1H3,(H3,15,16);1H
InChIKeyKKAJSJJFBSOMGS-UHFFFAOYSA-N
XLogP—
TPSA55.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity255

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Tacrine
CID 1935
Dequalinium Chloride
CID 10649
Proflavine
CID 7099
Acridine
CID 9215
Pyrvinium
CID 5281035
Acridine Orange Base
CID 62344
Acriflavine
CID 443101
Dequalinium
CID 2993
Tacrine Hydrochloride
CID 2723754
9-Aminoacridine
CID 7019
Ethidium Bromide
CID 14710
9-Aminoacridine hydrochloride
CID 8643

Frequently Asked Questions

What is the IUPAC name of 3,6-Diamino-10-methylacridinium Chloride?
The IUPAC name of 3,6-Diamino-10-methylacridinium Chloride (CID 6842) is 10-methylacridin-10-ium-3,6-diamine chloride.
What is the SMILES notation for 3,6-Diamino-10-methylacridinium Chloride?
The canonical SMILES for 3,6-Diamino-10-methylacridinium Chloride is C[N+]1=C2C=C(C=CC2=CC3=C1C=C(C=C3)N)N.[Cl-].
What is the InChIKey of 3,6-Diamino-10-methylacridinium Chloride?
The InChIKey is KKAJSJJFBSOMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3.ClH/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17;/h2-8H,1H3,(H3,15,16);1H.
What are the key properties of 3,6-Diamino-10-methylacridinium Chloride?
3,6-Diamino-10-methylacridinium Chloride has a molecular weight of 259.73 g/mol, XLogP of not available, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-Diamino-10-methylacridinium Chloride is sourced from PubChem (CID 6842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).