acridine-3,6-diamine;3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-diethyl-methylazanium;diiodide;hydrochloride

C40H46ClI2N7 — CID 173155956

IUPACacridine-3,6-diamine;3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-diethyl-methylazanium;diiodide;hydrochloride
SMILESCC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.Cl.Nc1ccc2cc3ccc(N)cc3nc2c1.[I-].[I-]
InChIInChI=1S/C27H33N4.C13H11N3.ClH.2HI/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20;14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10;;;/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3;1-7H,14-15H2;3*1H/q+1;;;;/p-1
InChIKeyAULKKSLDFTVXIF-UHFFFAOYSA-M
MW914.12 g/mol
LogP1.97
Rot. Bonds7

About acridine-3,6-diamine;3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-diethyl-methylazanium;diiodide;hydrochloride

acridine-3,6-diamine;3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-diethyl-methylazanium;diiodide;hydrochloride (PubChem CID 173155956) has the molecular formula C40H46ClI2N7 and a molecular weight of 914.12 g/mol. Its IUPAC name is acridine-3,6-diamine;3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-diethyl-methylazanium;diiodide;hydrochloride.

Molecular Properties

Compound Nameacridine-3,6-diamine;3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-diethyl-methylazanium;diiodide;hydrochloride
PubChem CID173155956
Molecular FormulaC40H46ClI2N7
Molecular Weight914.12 g/mol
Exact Mass913.16
IUPAC Nameacridine-3,6-diamine;3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-diethyl-methylazanium;diiodide;hydrochloride
SMILESCC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.Cl.Nc1ccc2cc3ccc(N)cc3nc2c1.[I-].[I-]
InChIInChI=1S/C27H33N4.C13H11N3.ClH.2HI/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20;14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10;;;/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3;1-7H,14-15H2;3*1H/q+1;;;;/p-1
InChIKeyAULKKSLDFTVXIF-UHFFFAOYSA-M
XLogP1.97
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500914.12
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acridine-3,6-diamine;3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-diethyl-methylazanium;diiodide;hydrochloride?
The IUPAC name of acridine-3,6-diamine;3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-diethyl-methylazanium;diiodide;hydrochloride (CID 173155956) is acridine-3,6-diamine;3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-diethyl-methylazanium;diiodide;hydrochloride.
What is the SMILES notation for acridine-3,6-diamine;3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-diethyl-methylazanium;diiodide;hydrochloride?
The canonical SMILES for acridine-3,6-diamine;3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-diethyl-methylazanium;diiodide;hydrochloride is CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.Cl.Nc1ccc2cc3ccc(N)cc3nc2c1.[I-].[I-].
What is the InChIKey of acridine-3,6-diamine;3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-diethyl-methylazanium;diiodide;hydrochloride?
The InChIKey is AULKKSLDFTVXIF-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H33N4.C13H11N3.ClH.2HI/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20;14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10;;;/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3;1-7H,14-15H2;3*1H/q+1;;;;/p-1.
What are the key properties of acridine-3,6-diamine;3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-diethyl-methylazanium;diiodide;hydrochloride?
acridine-3,6-diamine;3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-diethyl-methylazanium;diiodide;hydrochloride has a molecular weight of 914.12 g/mol, XLogP of 1.97, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acridine-3,6-diamine;3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-diethyl-methylazanium;diiodide;hydrochloride is sourced from PubChem (CID 173155956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).