10-methyl-9-(4-piperazin-1-ylphenyl)acridin-10-ium;9-(4-piperazin-1-ylphenyl)-10-prop-2-enylacridin-10-ium;bromide;chloride

C50H50BrClN6 — CID 143850468

IUPAC10-methyl-9-(4-piperazin-1-ylphenyl)acridin-10-ium;9-(4-piperazin-1-ylphenyl)-10-prop-2-enylacridin-10-ium;bromide;chloride
SMILESC=CC[n+]1c2ccccc2c(-c2ccc(N3CCNCC3)cc2)c2ccccc21.C[n+]1c2ccccc2c(-c2ccc(N3CCNCC3)cc2)c2ccccc21.[Br-].[Cl-]
InChIInChI=1S/C26H26N3.C24H24N3.BrH.ClH/c1-2-17-29-24-9-5-3-7-22(24)26(23-8-4-6-10-25(23)29)20-11-13-21(14-12-20)28-18-15-27-16-19-28;1-26-22-8-4-2-6-20(22)24(21-7-3-5-9-23(21)26)18-10-12-19(13-11-18)27-16-14-25-15-17-27;;/h2-14,27H,1,15-19H2;2-13,25H,14-17H2,1H3;2*1H/q2*+1;;/p-2
InChIKeyPCGNAMLQMZYVES-UHFFFAOYSA-L
MW850.35 g/mol
LogP2.45
Rot. Bonds6

About 10-methyl-9-(4-piperazin-1-ylphenyl)acridin-10-ium;9-(4-piperazin-1-ylphenyl)-10-prop-2-enylacridin-10-ium;bromide;chloride

10-methyl-9-(4-piperazin-1-ylphenyl)acridin-10-ium;9-(4-piperazin-1-ylphenyl)-10-prop-2-enylacridin-10-ium;bromide;chloride (PubChem CID 143850468) has the molecular formula C50H50BrClN6 and a molecular weight of 850.35 g/mol. Its IUPAC name is 10-methyl-9-(4-piperazin-1-ylphenyl)acridin-10-ium;9-(4-piperazin-1-ylphenyl)-10-prop-2-enylacridin-10-ium;bromide;chloride.

Molecular Properties

Compound Name10-methyl-9-(4-piperazin-1-ylphenyl)acridin-10-ium;9-(4-piperazin-1-ylphenyl)-10-prop-2-enylacridin-10-ium;bromide;chloride
PubChem CID143850468
Molecular FormulaC50H50BrClN6
Molecular Weight850.35 g/mol
Exact Mass848.30
IUPAC Name10-methyl-9-(4-piperazin-1-ylphenyl)acridin-10-ium;9-(4-piperazin-1-ylphenyl)-10-prop-2-enylacridin-10-ium;bromide;chloride
SMILESC=CC[n+]1c2ccccc2c(-c2ccc(N3CCNCC3)cc2)c2ccccc21.C[n+]1c2ccccc2c(-c2ccc(N3CCNCC3)cc2)c2ccccc21.[Br-].[Cl-]
InChIInChI=1S/C26H26N3.C24H24N3.BrH.ClH/c1-2-17-29-24-9-5-3-7-22(24)26(23-8-4-6-10-25(23)29)20-11-13-21(14-12-20)28-18-15-27-16-19-28;1-26-22-8-4-2-6-20(22)24(21-7-3-5-9-23(21)26)18-10-12-19(13-11-18)27-16-14-25-15-17-27;;/h2-14,27H,1,15-19H2;2-13,25H,14-17H2,1H3;2*1H/q2*+1;;/p-2
InChIKeyPCGNAMLQMZYVES-UHFFFAOYSA-L
XLogP2.45
TPSA38.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500850.35
LogP ≤ 52.45
H-Bond Donors ≤ 52
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-piperazin-1-ylphenyl)acridin-10-ium;9-(4-piperazin-1-ylphenyl)-10-prop-2-enylacridin-10-ium;bromide;chloride?
The IUPAC name of 10-methyl-9-(4-piperazin-1-ylphenyl)acridin-10-ium;9-(4-piperazin-1-ylphenyl)-10-prop-2-enylacridin-10-ium;bromide;chloride (CID 143850468) is 10-methyl-9-(4-piperazin-1-ylphenyl)acridin-10-ium;9-(4-piperazin-1-ylphenyl)-10-prop-2-enylacridin-10-ium;bromide;chloride.
What is the SMILES notation for 10-methyl-9-(4-piperazin-1-ylphenyl)acridin-10-ium;9-(4-piperazin-1-ylphenyl)-10-prop-2-enylacridin-10-ium;bromide;chloride?
The canonical SMILES for 10-methyl-9-(4-piperazin-1-ylphenyl)acridin-10-ium;9-(4-piperazin-1-ylphenyl)-10-prop-2-enylacridin-10-ium;bromide;chloride is C=CC[n+]1c2ccccc2c(-c2ccc(N3CCNCC3)cc2)c2ccccc21.C[n+]1c2ccccc2c(-c2ccc(N3CCNCC3)cc2)c2ccccc21.[Br-].[Cl-].
What is the InChIKey of 10-methyl-9-(4-piperazin-1-ylphenyl)acridin-10-ium;9-(4-piperazin-1-ylphenyl)-10-prop-2-enylacridin-10-ium;bromide;chloride?
The InChIKey is PCGNAMLQMZYVES-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H26N3.C24H24N3.BrH.ClH/c1-2-17-29-24-9-5-3-7-22(24)26(23-8-4-6-10-25(23)29)20-11-13-21(14-12-20)28-18-15-27-16-19-28;1-26-22-8-4-2-6-20(22)24(21-7-3-5-9-23(21)26)18-10-12-19(13-11-18)27-16-14-25-15-17-27;;/h2-14,27H,1,15-19H2;2-13,25H,14-17H2,1H3;2*1H/q2*+1;;/p-2.
What are the key properties of 10-methyl-9-(4-piperazin-1-ylphenyl)acridin-10-ium;9-(4-piperazin-1-ylphenyl)-10-prop-2-enylacridin-10-ium;bromide;chloride?
10-methyl-9-(4-piperazin-1-ylphenyl)acridin-10-ium;9-(4-piperazin-1-ylphenyl)-10-prop-2-enylacridin-10-ium;bromide;chloride has a molecular weight of 850.35 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-9-(4-piperazin-1-ylphenyl)acridin-10-ium;9-(4-piperazin-1-ylphenyl)-10-prop-2-enylacridin-10-ium;bromide;chloride is sourced from PubChem (CID 143850468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).