N,N-dimethyl-4-(10-prop-2-enylacridin-10-ium-9-yl)aniline bromide

C24H23BrN2 — CID 87521742

IUPACN,N-dimethyl-4-(10-prop-2-enylacridin-10-ium-9-yl)aniline bromide
SMILESC=CC[n+]1c2ccccc2c(-c2ccc(N(C)C)cc2)c2ccccc21.[Br-]
InChIInChI=1S/C24H23N2.BrH/c1-4-17-26-22-11-7-5-9-20(22)24(21-10-6-8-12-23(21)26)18-13-15-19(16-14-18)25(2)3;/h4-16H,1,17H2,2-3H3;1H/q+1;/p-1
InChIKeyQIAZEJWAEYTVEV-UHFFFAOYSA-M
MW419.37 g/mol
LogP2.20
Rot. Bonds4

About N,N-dimethyl-4-(10-prop-2-enylacridin-10-ium-9-yl)aniline bromide

N,N-dimethyl-4-(10-prop-2-enylacridin-10-ium-9-yl)aniline bromide (PubChem CID 87521742) has the molecular formula C24H23BrN2 and a molecular weight of 419.37 g/mol. Its IUPAC name is N,N-dimethyl-4-(10-prop-2-enylacridin-10-ium-9-yl)aniline bromide.

Molecular Properties

Compound NameN,N-dimethyl-4-(10-prop-2-enylacridin-10-ium-9-yl)aniline bromide
PubChem CID87521742
Molecular FormulaC24H23BrN2
Molecular Weight419.37 g/mol
Exact Mass418.10
IUPAC NameN,N-dimethyl-4-(10-prop-2-enylacridin-10-ium-9-yl)aniline bromide
SMILESC=CC[n+]1c2ccccc2c(-c2ccc(N(C)C)cc2)c2ccccc21.[Br-]
InChIInChI=1S/C24H23N2.BrH/c1-4-17-26-22-11-7-5-9-20(22)24(21-10-6-8-12-23(21)26)18-13-15-19(16-14-18)25(2)3;/h4-16H,1,17H2,2-3H3;1H/q+1;/p-1
InChIKeyQIAZEJWAEYTVEV-UHFFFAOYSA-M
XLogP2.20
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.37
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 N,N-dimethyl-4-(10-prop-2-enylacridin-10-ium-9-yl)aniline bromide?
The IUPAC name of N,N-dimethyl-4-(10-prop-2-enylacridin-10-ium-9-yl)aniline bromide (CID 87521742) is N,N-dimethyl-4-(10-prop-2-enylacridin-10-ium-9-yl)aniline bromide.
What is the SMILES notation for N,N-dimethyl-4-(10-prop-2-enylacridin-10-ium-9-yl)aniline bromide?
The canonical SMILES for N,N-dimethyl-4-(10-prop-2-enylacridin-10-ium-9-yl)aniline bromide is C=CC[n+]1c2ccccc2c(-c2ccc(N(C)C)cc2)c2ccccc21.[Br-].
What is the InChIKey of N,N-dimethyl-4-(10-prop-2-enylacridin-10-ium-9-yl)aniline bromide?
The InChIKey is QIAZEJWAEYTVEV-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H23N2.BrH/c1-4-17-26-22-11-7-5-9-20(22)24(21-10-6-8-12-23(21)26)18-13-15-19(16-14-18)25(2)3;/h4-16H,1,17H2,2-3H3;1H/q+1;/p-1.
What are the key properties of N,N-dimethyl-4-(10-prop-2-enylacridin-10-ium-9-yl)aniline bromide?
N,N-dimethyl-4-(10-prop-2-enylacridin-10-ium-9-yl)aniline bromide has a molecular weight of 419.37 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(10-prop-2-enylacridin-10-ium-9-yl)aniline bromide is sourced from PubChem (CID 87521742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).