10-methyl-9-[4-(4-methylpiperazin-1-yl)phenyl]acridin-10-ium;9-[4-(4-methylpiperazin-1-yl)phenyl]-10-prop-2-enylacridin-10-ium;bromide;chloride

C52H54BrClN6 — CID 143850456

IUPAC10-methyl-9-[4-(4-methylpiperazin-1-yl)phenyl]acridin-10-ium;9-[4-(4-methylpiperazin-1-yl)phenyl]-10-prop-2-enylacridin-10-ium;bromide;chloride
SMILESC=CC[n+]1c2ccccc2c(-c2ccc(N3CCN(C)CC3)cc2)c2ccccc21.CN1CCN(c2ccc(-c3c4ccccc4[n+](C)c4ccccc34)cc2)CC1.[Br-].[Cl-]
InChIInChI=1S/C27H28N3.C25H26N3.BrH.ClH/c1-3-16-30-25-10-6-4-8-23(25)27(24-9-5-7-11-26(24)30)21-12-14-22(15-13-21)29-19-17-28(2)18-20-29;1-26-15-17-28(18-16-26)20-13-11-19(12-14-20)25-21-7-3-5-9-23(21)27(2)24-10-6-4-8-22(24)25;;/h3-15H,1,16-20H2,2H3;3-14H,15-18H2,1-2H3;2*1H/q2*+1;;/p-2
InChIKeyWZYSSZMZYABFQB-UHFFFAOYSA-L
MW878.40 g/mol
LogP3.13
Rot. Bonds6

About 10-methyl-9-[4-(4-methylpiperazin-1-yl)phenyl]acridin-10-ium;9-[4-(4-methylpiperazin-1-yl)phenyl]-10-prop-2-enylacridin-10-ium;bromide;chloride

10-methyl-9-[4-(4-methylpiperazin-1-yl)phenyl]acridin-10-ium;9-[4-(4-methylpiperazin-1-yl)phenyl]-10-prop-2-enylacridin-10-ium;bromide;chloride (PubChem CID 143850456) has the molecular formula C52H54BrClN6 and a molecular weight of 878.40 g/mol. Its IUPAC name is 10-methyl-9-[4-(4-methylpiperazin-1-yl)phenyl]acridin-10-ium;9-[4-(4-methylpiperazin-1-yl)phenyl]-10-prop-2-enylacridin-10-ium;bromide;chloride.

Molecular Properties

Compound Name10-methyl-9-[4-(4-methylpiperazin-1-yl)phenyl]acridin-10-ium;9-[4-(4-methylpiperazin-1-yl)phenyl]-10-prop-2-enylacridin-10-ium;bromide;chloride
PubChem CID143850456
Molecular FormulaC52H54BrClN6
Molecular Weight878.40 g/mol
Exact Mass876.33
IUPAC Name10-methyl-9-[4-(4-methylpiperazin-1-yl)phenyl]acridin-10-ium;9-[4-(4-methylpiperazin-1-yl)phenyl]-10-prop-2-enylacridin-10-ium;bromide;chloride
SMILESC=CC[n+]1c2ccccc2c(-c2ccc(N3CCN(C)CC3)cc2)c2ccccc21.CN1CCN(c2ccc(-c3c4ccccc4[n+](C)c4ccccc34)cc2)CC1.[Br-].[Cl-]
InChIInChI=1S/C27H28N3.C25H26N3.BrH.ClH/c1-3-16-30-25-10-6-4-8-23(25)27(24-9-5-7-11-26(24)30)21-12-14-22(15-13-21)29-19-17-28(2)18-20-29;1-26-15-17-28(18-16-26)20-13-11-19(12-14-20)25-21-7-3-5-9-23(21)27(2)24-10-6-4-8-22(24)25;;/h3-15H,1,16-20H2,2H3;3-14H,15-18H2,1-2H3;2*1H/q2*+1;;/p-2
InChIKeyWZYSSZMZYABFQB-UHFFFAOYSA-L
XLogP3.13
TPSA20.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500878.40
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-9-[4-(4-methylpiperazin-1-yl)phenyl]acridin-10-ium;9-[4-(4-methylpiperazin-1-yl)phenyl]-10-prop-2-enylacridin-10-ium;bromide;chloride?
The IUPAC name of 10-methyl-9-[4-(4-methylpiperazin-1-yl)phenyl]acridin-10-ium;9-[4-(4-methylpiperazin-1-yl)phenyl]-10-prop-2-enylacridin-10-ium;bromide;chloride (CID 143850456) is 10-methyl-9-[4-(4-methylpiperazin-1-yl)phenyl]acridin-10-ium;9-[4-(4-methylpiperazin-1-yl)phenyl]-10-prop-2-enylacridin-10-ium;bromide;chloride.
What is the SMILES notation for 10-methyl-9-[4-(4-methylpiperazin-1-yl)phenyl]acridin-10-ium;9-[4-(4-methylpiperazin-1-yl)phenyl]-10-prop-2-enylacridin-10-ium;bromide;chloride?
The canonical SMILES for 10-methyl-9-[4-(4-methylpiperazin-1-yl)phenyl]acridin-10-ium;9-[4-(4-methylpiperazin-1-yl)phenyl]-10-prop-2-enylacridin-10-ium;bromide;chloride is C=CC[n+]1c2ccccc2c(-c2ccc(N3CCN(C)CC3)cc2)c2ccccc21.CN1CCN(c2ccc(-c3c4ccccc4[n+](C)c4ccccc34)cc2)CC1.[Br-].[Cl-].
What is the InChIKey of 10-methyl-9-[4-(4-methylpiperazin-1-yl)phenyl]acridin-10-ium;9-[4-(4-methylpiperazin-1-yl)phenyl]-10-prop-2-enylacridin-10-ium;bromide;chloride?
The InChIKey is WZYSSZMZYABFQB-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H28N3.C25H26N3.BrH.ClH/c1-3-16-30-25-10-6-4-8-23(25)27(24-9-5-7-11-26(24)30)21-12-14-22(15-13-21)29-19-17-28(2)18-20-29;1-26-15-17-28(18-16-26)20-13-11-19(12-14-20)25-21-7-3-5-9-23(21)27(2)24-10-6-4-8-22(24)25;;/h3-15H,1,16-20H2,2H3;3-14H,15-18H2,1-2H3;2*1H/q2*+1;;/p-2.
What are the key properties of 10-methyl-9-[4-(4-methylpiperazin-1-yl)phenyl]acridin-10-ium;9-[4-(4-methylpiperazin-1-yl)phenyl]-10-prop-2-enylacridin-10-ium;bromide;chloride?
10-methyl-9-[4-(4-methylpiperazin-1-yl)phenyl]acridin-10-ium;9-[4-(4-methylpiperazin-1-yl)phenyl]-10-prop-2-enylacridin-10-ium;bromide;chloride has a molecular weight of 878.40 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-9-[4-(4-methylpiperazin-1-yl)phenyl]acridin-10-ium;9-[4-(4-methylpiperazin-1-yl)phenyl]-10-prop-2-enylacridin-10-ium;bromide;chloride is sourced from PubChem (CID 143850456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).